Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Interpenetrating metal-organic and inorganic 3D networks:
a computer-aided systematic investigation.
Part I. Analysis of the Cambridge Structural Database.
V. A. Blatov, a* L. Carlucci,b G. Cianib and D. M. Proserpiob*
a
Samara State University, Ac. Pavlov St. 1, 443011 Samara, Russia. E-mail blatov@ssu.samara.ru
b
Dipartimento di Chimica Strutturale e Stereochimica Inorganica (DCSSI), Università di Milano,
Via G. Venezian 21, 20133 Milano, Italy. E-mail davide.proserpio@istm.cnr.it
SUPPLEMENTARY MATERIAL
1)
List of structures not reported in Batten file,
2)
Two examples of TOPOS outputs
3)
Full topology characterization of the 47 nets type observed
pag. 2
pag. 3-5
pag. 6-23
1
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
List of the 49 structures (interpenetrated 3D coordination networks) not reported in Batten file:
“Known Examples of Interpenetration Current to 10/1/04”
(http://web.chem.monash.edu.au/Department/Staff/Batten/Intptn.htm)
See the tables in the text for the full references.
refcode
topology
3-connected
dia-f
dia-f
dia-g
lvt-a
FAPYUQ
LOLVAJ
ASBTRT10
MEGFIN
GIJDIM, KEBRAK, RUFXUL ,
srs
VUWHAW, WEMYOC, WEMYUI
CECYOY
srs
LIVNEJ
ths
Non–diamondoid 4-connected
XAVRER
4-conn tetranodal
PUYJUO
cds
XEBGEQ
cds
MELIME
dia-a
6-connected pcu, and 8-conn bcu
XEDLUN, XEDLUN01
pcu
ABUWOJ , QAGSIB
pcu
XUVHEB
bcu
nodes of different connectivity
CUPRAG
3,4-conn (83)2(85.10)
PIVGIK, PIVGUW
3,4-conn (4.102)2(42.104)
UCOXOZ
3,4-conn (5.82)(4.52.6.7.8)2
KTOXAL11
3,5-conn (42.6)(42.65.83)
DOHNOD
3,5,6-conn
AGDCNM
3,4-conn pentanodal
MASMEY, WEBHEQ
rtl
supertetrahedral
UFUNUE, UFUPAM, UFUPEQ
T3 cluster
UFUPIU, UFUPOA
Diamondoid nets
DACBZA10, FUGMOJ,
dia
HIBSUG, TMSNCM
VODYIW, WOZSOT, SAXRIS
dia
GOVCOJ
FUBZIL01, HUHHOH,
dia
IDOGIR, MUTGUD
MIGMEU
dia
TONWUO01
dia
Class
Z
Ia
IIa
Ia
Ia
2
2
2
3
IIa
2
IIIa
Ia
4(2*2)
2
IIa
Ia
Ia
Ia
2
3
4
2
Ia
IIa
IIa
2
2
2
IIa
Ia
Ia
Ia
Ia
IIa
Ia
2
2
2
2
2
2
2
IIa
2
IIa
2
Ia
2
Ia
3
Ia
IIIa
5
6(3*2)
2
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
We illustrate briefly two examples of output from TOPOS. More examples will be available
with the program that can be request at the authors.
XISXAY, Ag(dodecandinitrile)2(NO3) with a linear biconnecting ligand NC(CH2)10CN and a
disorderd NO3- anion. The node is represented by the metal atom (Ag). After loading the
structure in SHELX (.res) or CIF (.cif). the user runs the subroutine ADS with the options
1) Dimen. Calc. [computation of the dimensionality 0D,1D,2D,3D and determination of
the degree of interpenetration]
2) Topology Schlafli [determination of Schläfli symbol and Vertex Symbol (VS) with
circuits]
3) Coordination Sequence= 10,
4) Max ring = 16 (determination of VS with rings up to 16-gon)
After “run” is clicked, the list of independent atoms appears, the user select the Node of
the net, in this case the silver atom Ag(1).
The following output is obtained:
#########################################################
34;RefCode:XISXAY :(C24 H40 AG1 N4 +)N, N(N1 O3 -)
Author(s): Carlucci L.,Ciani G.,Proserpio D.M.,Rizzato S.
Journal: CHEM.EUR.J. Year: 2002 Volume: 8 Number: Pages: 1519
#########################################################
Structure consists of molecules (ZA1).
The composition of molecule is NO6
N 2
0.7500
0.2500
0.2500( 0 0 0)
O 1
0.7500
0.2500
0.4672( 0 0 0)
O 1
0.7500
0.2500
0.0328( 0 0 0)
O 2
0.7773
0.2080
0.1523( 0 0 0)
O 2
0.7773
0.2920
0.3477( 0 0 0)
O 2
0.7227
0.2920
0.1523( 1 0 0)
O 2
0.7227
0.2080
0.3477( 1 0 0)
Structure consists of molecules (ZA2).
The composition of molecule is C12H20N2
H 1
0.1095
0.0024 -1.1624( 1 1-1)
H 1 -0.1095 -0.0024 -0.8376(-1-1-1)
H 2
0.0987 -0.0415 -0.9720( 1 0 0)
H 2 -0.0987
0.0415 -1.0280(-1 0-2)
H 3
0.1013 -0.1153 -1.2881( 1 0-1)
H 3 -0.1013
0.1153 -0.7119(-1 0-1)
H 4
0.1163 -0.0696 -1.4704( 1 0-1)
H 4 -0.1163
0.0696 -0.5296(-1 0-1)
H 5 -0.0933 -0.0985 -1.6480( 0 0-1)
H 5
0.0933
0.0985 -0.3520( 0 0-1)
H 6 -0.1066 -0.1446 -1.4670( 0 0-1)
H 6
0.1066
0.1446 -0.5330( 0 0-1)
H 7
0.0938 -0.1859 -1.6109( 1 0-1)
H 7 -0.0938
0.1859 -0.3891(-1 0-1)
H 8
0.1193 -0.1382 -1.7805( 1 0-1)
H 8 -0.1193
0.1382 -0.2195(-1 0-1)
H 9 -0.1048 -0.0758 -1.1453( 0 0-1)
H 9
0.1048
0.0758 -0.8547( 0 0-1)
H 10 -0.0971 -0.0313 -1.3336( 0 0-1)
H 10
0.0971
0.0313 -0.6664( 0 0-1)
C 1 -0.0375 -0.1862 -1.8776( 0 0-1)
C 1
0.0375
0.1862 -0.1224( 0 0-1)
C 2
0.0440 -0.0187 -1.0727( 1 0-1)
C 2 -0.0440
0.0187 -0.9273(-1 0-1)
C 3
0.0490 -0.0909 -1.3853( 1 0-1)
C 3 -0.0490
0.0909 -0.6147(-1 0-1)
C 4 -0.0401 -0.1230 -1.5526( 0 0-1)
C 4
0.0401
0.1230 -0.4474( 0 0-1)
C 5
0.0472 -0.1593 -1.7051( 1 0-1)
C 5 -0.0472
0.1593 -0.2949(-1 0-1)
C 6 -0.0408 -0.0540 -1.2351( 0 0-1)
C 6
0.0408
0.0540 -0.7649( 0 0-1)
N 1
0.1109
0.2040
0.0109( 0 0 0) * links with Ag1.1(v)
N 1 -0.1109 -0.2040 -2.0109( 0 0-2) * links with Ag1.2(v)
Refcode, sum formula and
bibliographic information
Coordinates of each independent
parts of the structure:
here the disordered nitrate anion
Coordinates of the ligand,
here the dodecandinitrile
with specification of the
bonds to the metal
3
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Topology for Ag1
-------------------Atom Ag1 links by bridge ligands and
Common vertex with
Ag 1
-0.2500
-0.2500
-2.2500
Ag 1
0.7500
0.7500
-2.2500
Ag 1
0.7500
-0.2500
2.7500
Ag 1
-0.2500
0.7500
2.7500
has
(
(
(
(
0
1
1
0
0-2)
1-2)
0 3)
1 3)
R(A-A)
19.798A
19.798A
19.798A
19.798A
Structure consists of 3D framework with AgN4C24H40
There are 10 interpenetrated nets
Zt=10; Zn=1
Full interpenetration vectors
----------------------------[0,0,1] (5.84A)
----------------------------PIC: [0,0,10][1,1,0][1,0,-5] (V=10)
Connectivity of the selected node
with coordinates and distances
Dimensionality of the compound
Degree of Interpenetration
(translational and non-translation)
FIV, PIC and CLASS (see text)
Class Ia
Coordination sequences
---------------------Ag1: 1 2 3 4
5
6
7
8
9 10
Num 4 12 24 42 64 92 124 162 204 252
Cum 4 16 40 82 146 238 362 524 728 980
---------------------Vertex symbols for selected sublattice
-------------------------------------Ag1 Schlafli symbol:{6^6}
With circuits:[6(2).6(2).6(2).6(2).6(2).6(2)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {6^6}
Topological type: Diamond dia {6^6} VS [6(2).6(2).6(2).6(2).6(2).6(2)]
Coordination sequences
Schläfli symbol and Vertex symbols (VS)
both for circuits and rings for each nodes
Total Schläfli symbol (that considers the
stoichiometry of the nodes)
[only one node here, so it coincides with Ag1 Schläfli symbol]
Identification of the topology with name, three
letter code, Schläfli symbol and VS for rings
CNSMAG, Ag(dicyanonitrosomethanide) with a four-connecting ligand C(NO)(CN)2- . Here
the nodes are two and different, one is the metal Ag and the other is the barycenter of the
4-connecting ligand. After loading the structure in SHELX (.res) or CIF (.cif), the user must
first simplify the structure running ADS with the option “Save Centroid” that produce a new
list of coordinates that substitute an H atom for each metal and He atom for each ligand.
Then the user runs the subroutine ADS with the options as for the previous example.
After “run” is clicked, the list of independent centroids (H, He in this case) appears, the
user select all the Nodes of the net, in this case both H1 and He1
The following output is obtained:
4
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
###########################################
36;RefCode:CNSMAG :(C3 AG1 N3 O1)N / sempl
Author(s): Chow Y.M.,Britton D.
Journal:ACTA CRYST.,B Year:1974 Volume:30 Pages: 1117
###########################################
Topology for H1
-------------------Atom H1 links by bridge ligands and has
Common vertex with
He 1
0.2038
0.6341
0.7552
( 0
He 1
0.2038
0.6341
-0.2448
( 0
He 1
-0.2962
0.8659
0.2448
(-1
He 1
-0.2038
0.3659
0.2448
( 0
0 0)
0-1)
1 1)
1 1)
R(A-A)
4.371A
4.789A
4.657A
3.351A
Topology for He1
-------------------Atom He1 links by bridge ligands and
Common vertex with
H 1
0.0099
0.5796
0.2861
H 1
0.0099
0.5796
1.2861
H 1
0.5099
0.9204
0.7139
H 1
-0.0099
0.4204
0.7139
0
0
1
1
R(A-A)
4.371A
4.789A
4.657A
3.351A
has
(
(
(
(
0
0
0
0
0)
1)
1)
1)
Structure consists of 3D framework with HeH
There are 2 interpenetrated nets
Zt=1; Zn=2
Symmetry operations
------------------1-2 nets
1: (1/2-x,-y,1/2+z)
2: (1/2+x,y,1/2-z)
3: (-x,1/2+y,1/2-z)
4: (x,1/2-y,1/2+z)
------------------PIC: [0,0,1][0,1,0][1,0,0] (V=1)
Refcode, sum formula and
bibliographic information
Connectivity of the selected node
with coordinates and distances
Here H=Ag and He=C3N3O (ligand)
Ag(L)=HHe
Dimensionality of the simplified
compound
Degree of Interpenetration
(translational and non-translation)
Symmetry operations that are
generated by the screw 21 FISE,
PIC and CLASS (see text)
Class IIa
Coordination sequences
---------------------H1: 1 2 3 4
5
6
7
8
9 10
Num 4 10 21 36 54 78 106 136 173 214
Cum 4 14 35 71 125 203 309 445 618 832
---------------------He1: 1 2 3 4
5
6
7
8
9 10
Num 4 10 21 36 54 78 106 136 173 214
Cum 4 14 35 71 125 203 309 445 618 832
---------------------Vertex symbols for selected sublattice
-------------------------------------H1 Schlafli symbol:{4^2;6^3;8}
With circuits:[4.6.4.6.6(2).8(6)]
With rings:
[4.6.4.6.6.8(2)]
-------------------------------------He1 Schlafli symbol:{4^2;6^3;8}
With circuits:[4.6.4.6.6(2).8(6)]
With rings:
[4.6.4.6.6.8(2)]
-------------------------------------Total Schlafli symbol: {4^2;6^3;8}
Topological type: SrAl2 sra {4^2;6^3;8} VS [4.6.4.6.6.8(2)]
Coordination sequences,
[note that are the same for both nodes]
Schläfli symbol and Vertex symbols (VS)
both for circuits and rings for each nodes
[note the different VS]
Total Schläfli symbol (that considers the
stoichiometry/equivalence of the nodes)
Identification of the topology with name, three
letter code, Schläfli symbol and VS for rings
5
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
NETS TOPOLOGY : full characterization
How to read this list e.g. :
(65.8) CdSO4 cds
Coordination sequence
1 2 3
4
5
6
7
8
9
10
Num 4 12 30 58 94 138 190 250 318 394
Cum 4 16 46 104 198 336 526 776 1094 1488
-------------------------------------Schlafli symbol:{6^5;8}
Vertex symbol with circuits:[6.6.6.6.6(2).8(2)]=
Vertex symbol with rings:
[6.6.6.6.6(2).*]
--------------------------------------
= (65.8)
(6.6.6.6.62.82)
= (6.6.6.6.62.∞)
(Schläfli symbol) Common name, tre letter name proposed by O’Keeffe and
coworkers (refs 4a,4b) and, when available, other names.
(a) O. Delgado Friedrichs, M. O’Keeffe, O.M. Yaghi, Acta Cryst. 2003, A59, 22;
(b) O. Delgado Friedrichs, M. O’Keeffe, O.M. Yaghi, Acta Cryst., 2003, A59, 515;
Coordination sequence up to c10 ( also with the cumulative ci )
For the Schläfli symbol “^n” is a superscript (total number of identical circuits)
For the Vertex symbols “(n)” is a subscript
(multiplicity of each circuit / ring)
If n=1 it is not shown.
For all the new nets we provide (in red) the coordinates for the ideal net (with equal
“bond lengths”=1) computed with SYSTRE ref. 4e (O.Delgado Friedrichs, M. O’Keeffe,
Acta Cryst., 2003, A59, 351)
6
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
3-connected topologies from Table 2
SrSi2 srs, 3/10/t1
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 12 24 35 48 69 86 108 138
Cum 3 9 21 45 80 128 197 283 391 529
-------------------------------------Schlafli symbol:{10^3}
Vertex symbol with circuits:[10(5).10(5).10(5)]
Rings coincide with circuits
-------------------------------------ThSi2 ths, 3/10/t4
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 12 24 38 56 77 102 129 160
Cum 3 9 21 45 83 139 216 318 447 607
-------------------------------------Schlafli symbol:{10^3}
Vertex symbol with circuits:[10(2).10(4).10(4)]
Rings coincide with circuits
-------------------------------------(103)-d utp, 3/10/o1
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 12 24 38 56 80 106 132 164
Cum 3 9 21 45 83 139 219 325 457 621
-------------------------------------Schlafli symbol:{10^3}
Vertex symbol with circuits:[10(2).10(4).10(4)]
Rings coincide with circuits
-------------------------------------LiGe (82.10)-a lig, 3/8/t1
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 12 22 35 50 69 92 116 142
Cum 3 9 21 43 78 128 197 289 405 547
-------------------------------------Schlafli symbol:{8^2;10}
Vertex symbol with ith circuits:[8.8.10(3)]
Rings coincide with circuits
-------------------------------------(4.8.10) lvt-a (augmented net 97), 3/4/t3
Coordination sequences
1 2 3 4 5 6
7
8
9 10
Num 3 5 8 12 17 25 37 50 61 73
Cum 3 8 16 28 45 70 107 157 218 291
-------------------------------------Schlafli symbol:{4;8;10}
Vertex symbol with circuits:[4.8.10]
Vertex symbol with rings:
[4.8.16(3)]
-------------------------------------(4.142)-a decorated diamond dia-f, 3/4/t1
Coordination sequence
1 2 3 4 5 6
7
8
9 10
Num 3 5 8 13 21 34 45 55 72 95
Cum 3 8 16 29 50 84 129 184 256 351
-------------------------------------Schlafli symbol:{4;14^2}
7
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Vertex symbol with circuits:[4.14(12).14(12)]
Rings coincide with circuits
(4.142)-b decorated diamond dia-g, 3/4/t2
Coordination sequence
1 2 3 4 5 6
7
8
9 10
Num 3 5 8 13 21 34 46 56 71 92
Cum 3 8 16 29 50 84 130 186 257 349
-------------------------------------Schlafli symbol:{4;14^2}
Vertex symbol with circuits:[4.14(12).14(12)]
Rings coincide with circuits
-------------------------------------binodal (6.102)(62.10) LUGLUU
NEW BINODAL 3-conn net
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 11 19 29 43 60 79 97 120
Cum 3 9 20 39 68 111 171 250 347 467
-------------------------------------Schlafli symbol:{6;10^2}
Vertex symbol with circuits:[6.10.10]
Rings coincide with circuits
---------------------1 2 3 4 5
6
7
8
9 10
Num 3 6 10 17 29 45 58 75 100 124
Cum 3 9 19 36 65 110 168 243 343 467
-------------------------------------Schlafli symbol:{6^2;10}
Vertex symbol with circuits:[6.6.10(3)]
Vertex symbol with rings:
[6.6.10(2)]
---------------------Total Schlafli symbol: {6;10^2}{6^2;10}
Ideal
space
Cell
nodes
net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
group C2/c
3.74858 5.72791 2.74475 90.0 115.2532 90.0
at
0.52604 0.42104 0.08587
0.62194 0.29329 0.92350
Edges:
0.52604
0.02604
0.02604
0.37806
0.62194
0.42104
0.07896
0.07896
0.29329
0.29329
0.08587
0.58587
0.58587
0.57650
0.92350
<-> 0.62194 0.29329 -0.07650
<-> -0.02604 0.07896 0.91413
<-> -0.02604 -0.07896 0.41413
<-> 0.62194 0.29329 0.92350
<-> 0.87806 0.20671 1.07650
binodal (62.10)(6.122) HUYJOA
NEW BINODAL 3-conn net
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 10 18 32 49 66 83 108 135
Cum 3 9 19 37 69 118 184 267 375 510
-------------------------------------Schlafli symbol:{6^2;10}
Vertex symbol with circuits:[6.6.10]
Vertex symbol with rings:
[6.6.12(3)]
---------------------1 2 3 4 5
6
7
8
9 10
Num 3 6 11 18 31 51 69 85 106 137
Cum 3 9 20 38 69 120 189 274 380 517
-------------------------------------Schlafli symbol:{6;12^2}
Vertex symbol with circuits:[6.12(3).12(3)]
8
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Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {6^2;10}{6;12^2}
Ideal
space
Cell
Nodes
net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
group P4122
3.12040 3.12040 4.92896 90. 90. 90.
at :
0.30282 0.39266 0.67468
0.15644 0.45543 0.97804
Edges:
0.30282 0.39266 0.67468 <-> 0.30282 0.60734 0.82532
0.15644 0.45543 0.97804 <-> 0.30282 0.60734 0.82532
0.15644 0.45543 0.97804 <-> 0.39266 0.30282 1.07532
0.15644 0.45543 0.97804 <-> -0.15644 0.45543 1.02196
4-connected topologies from Table 3
diamond dia
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 12 24 42 64 92 124 162 204 252
Cum 4 16 40 82 146 238 362 524 728 980
-------------------------------------Schlafli symbol:{6^6}
Vertex symbol with circuits:[6(2).6(2).6(2).6(2).6(2).6(2)]
Rings coincide with circuits
--------------------------------------
4-connected topologies from Table 5
(65.8) CdSO4 cds
Coordination sequence
1 2 3
4
5
6
7
8
9
10
Num 4 12 30 58 94 138 190 250 318 394
Cum 4 16 46 104 198 336 526 776 1094 1488
-------------------------------------Schlafli symbol:{6^5;8}
Vertex symbol with circuits:[6.6.6.6.6(2).8(2)]
Vertex symbol with rings:
[6.6.6.6.6(2).*]
--------------------------------------
(42.63.8) SrAl2 sra, ABW
Coordination sequence
1 2 3 4
5
6
7
8
9 10
Num 4 10 21 36 54 78 106 136 173 214
Cum 4 14 35 71 125 203 309 445 618 832
-------------------------------------Schlafli symbol:{4^2;6^3;8}
Vertex symbol with circuits:[4.6.4.6.6(2).8(6)]
9
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Vertex symbol with rings:
[4.6.4.6.6.8(2)]
--------------------------------------
(42.84) binodal PtS cooperite, pts
Coordination sequences
---------------------1 2 3 4
5
6
7
8
9 10
Num 4 10 24 42 64 90 124 162 204 250
Cum 4 14 38 80 144 234 358 520 724 974
-------------------------------------Schlafli symbol:{4^2;8^4}
Vertex symbol with circuits:[4.4.8(7).8(7).8(7).8(7)]
Rings coincide with circuits
---------------------1 2 3 4
5
6
7
8
9 10
Num 4 10 24 42 64 92 124 162 204 252
Cum 4 14 38 80 144 236 360 522 726 978
-------------------------------------Schlafli symbol:{4^2;8^4}
Vertex symbol with circuits:[4.4.8(2).8(2).8(8).8(8)]
Rings coincide with circuits
-------------------------------------(64.82) Quartz qtz, 4/6/h1
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 4 12 30 52 80 116 156 204 258 318
Cum 4 16 46 98 178 294 450 654 912 1230
-------------------------------------Schlafli symbol:{6^4;8^2}
Vertex symbol with circuits:[6.6.6(2).6(2).8(9).8(9)]
Vertex symbol with rings:
[6.6.6(2).6(2).8(7).8(7)]
-------------------------------------(33.123) augmented diamon dia-a, 4/3/c6
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 4 6 12 18 36 48 60 78 108 126
Cum 4 10 22 40 76 124 184 262 370 496
-------------------------------------Schlafli symbol:{3^3;12^3}
Vertex symbol with circuits:[3.12(2).3.12(2).3.12(2)]
Rings coincide with circuits
-------------------------------------(75.9) quartz-dual qzd, “dense” net
Coordination sequences
1 2 3
4
5
6
7
8
9
10
Num 4 12 36 72 122 188 264 354 456 570
Cum 4 16 52 124 246 434 698 1052 1508 2078
-------------------------------------Schlafli symbol:{7^5;9}
Vertex symbol with circuits:[7(2).9(2).7(3).7(3).7(3).7(3)]
Vertex symbol with rings:
[7(2).*.7(3).7(3).7(3).7(3)]
--------------------------------------
(43.62.8) Gismondine gis, 4/4/t3
Coordination sequences
1 2 3 4
5
6
7
8
9
10
10
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This Journal is The Royal SOciety of Chemistry 2004
Num 4 9 18 32 48 67 92 120 150 185
Cum 4 13 31 63 111 178 270 390 540 725
-------------------------------------Schlafli symbol:{4^3;6^2;8}
Vertex symbol with circuits:[4.4.4.8(3).6.6]
Vertex symbol with rings:
[4.4.4.8(2).8.8]
-------------------------------------(42.84) lvt, Net #97
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 4 10 24 44 72 104 144 188 240 296
Cum 4 14 38 82 154 258 402 590 830 1126
-------------------------------------Schlafli symbol:{4^2;8^4}
Vertex symbol with circuits:[4.4.8(4).8(4).8(8).8(8)]
Rings coincide with circuits
-------------------------------------(42.62.82)(4.64.8)2 Moganite mog
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 11 24 41 62 90 122 157 200 247
Cum 4 15 39 80 142 232 354 511 711 958
-------------------------------------Schlafli symbol:{4;6^4;8}
Vertex symbol with circuits:[4.8(8).6.6.6.6]
Vertex symbol with rings:
[4.8(6).6.6.6.6]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 4 10 24 40 64 90 120 160 200 244
Cum 4 14 38 78 142 232 352 512 712 956
-------------------------------------Schlafli symbol:{4^2;6^2;8^2}
Vertex symbol with circuits:[4.4.6(2).6(2).8(6).8(6)]
Vertex symbol with rings:
[4.4.6(2).6(2).8(2).8(2)]
-------------------------------------Total Schlafli symbol: {4;6^4;8}2{4^2;6^2;8^2}
(64.82) NbO nbo, 4/6/c2
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 4 12 28 50 76 110 148 194 244 302
Cum 4 16 44 94 170 280 428 622 866 1168
-------------------------------------Schlafli symbol:{6^4;8^2}
Vertex symbol with circuits:[6(2).6(2).6(2).6(2).8(6).8(6)]
Vertex symbol with rings:
[6(2).6(2).6(2).6(2).8(2).8(2)]
--------------------------------------
(42.63.8) irl
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 10 21 40 62 90 122 160 202 250
Cum 4 14 35 75 137 227 349 509 711 961
-------------------------------------Schlafli symbol:{4^2;6^3;8}
Vertex symbol with circuits:[4.6.4.6.6(2).8(4)]
Vertex symbol with rings:
[4.6.4.6.6.10(12)]
--------------------------------------
(65.8) from WC-6coord QIWSUK,QIWTAR
Coordination sequences
NEW UNINODAL 4-conn net
11
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
1 2 3
4
5
6
7
8
9
10
Num 4 12 30 62 98 144 198 262 332 412
Cum 4 16 46 108 206 350 548 810 1142 1554
-------------------------------------Schlafli symbol:{6^5;8}
Vertex symbol with circuits:[6.6.6.6.6(2).8(5)]
Vertex symbol with rings:
[6.6.6.6.6(2).8(3)]
-------------------------------------Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group Pnna
Cell 2.44791 1.15467 1.41517 90. 90. 90.
node at 0.08322 0.75000 0.25000
Edges:
0.08322 0.75000 0.25000 <-> 0.41678 0.25000 0.25000
0.08322 0.75000 0.25000 <-> -0.08322 0.25000 -0.25000
(43.63)2(42.82.102)(43.63)2(42.63.8) tetranodal XAVRER NEW net
Coordination sequences
A: 1 2 3 4
5
6
7
8
9 10
Num 4 9 16 29 50 75 106 144 187 226
Cum 4 13 29 58 108 183 289 433 620 846
-------------------------------------Schlafli symbol:{4^3;6^3}
Vertex symbol with circuits:[4.6(3).4.6(5).4.6]
Vertex symbol with rings:
[4.6(2).4.6(4).4.8]
-------------------------------------B: 1 2 3 4
5
6
7
8
9 10
Num 4 10 20 32 50 82 116 146 190 246
Cum 4 14 34 66 116 198 314 460 650 896
-------------------------------------Schlafli symbol:{4^2;8^2;10^2}
Vertex symbol with circuits:[4.4.8.8.10(5).10(5)]
Vertex symbol with rings:
[4.4.8.8.14(130).14(130)]
-------------------------------------C:
1 2 3 4
5
6
7
8
9 10
Num 4 9 16 28 48 78 107 138 186 240
Cum 4 13 29 57 105 183 290 428 614 854
-------------------------------------Schlafli symbol:{4^3;6^3}
Vertex symbol with circuits:[4.6(2).4.6(4).4.6]
Vertex symbol with rings:
[4.6.4.6(3).4.8]
-------------------------------------D:
1 2 3 4
5
6
7
8
9 10
Num 4 10 20 34 54 84 114 150 192 244
Cum 4 14 34 68 122 206 320 470 662 906
-------------------------------------Schlafli symbol:{4^2;6^3;8}
Vertex symbol with circuits:[4.4.6.6.6(4).8(4)]
Vertex symbol with rings:
[4.4.6.6.6(4).14(192)]
-------------------------------------Total Schlafli symbol: {4^3;6^3}2{4^2;8^2;10^2}{4^3;6^3}2{4^2;6^3;8}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space I 21 21 21
Cell 3.34164 2.40657 5.04725 90. 90. 90.
Nodes (all 4-c)
0.54068 0.06426 0.72328
0.25000 0.04511 0.50000
0.12915 0.21777 0.13093
0.50000 0.25000 0.54811
Edges:
0.12915 0.21777 0.13093 <-> -0.04068 -0.06426 0.22328
12
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
0.54068
0.12915
0.00000
0.12915
0.00000
0.06426
0.21777
0.25000
0.21777
0.25000
0.72328
0.13093
0.45189
0.13093
0.45189
<-> 0.62915 -0.28223
<-> -0.04068 0.06426
<-> -0.04068 0.06426
<-> 0.25000 -0.04511
<-> 0.25000 0.04511
0.63093
0.27672
0.27672
0.00000
0.50000
6-connected topologies from Table 6
α-Po primitive cubic, pcu
Coordination sequences
1 2 3
4
5
6
7
8
9
10
Num 6 18 38 66 102 146 198 258 326 402
Cum 6 24 62 128 230 376 574 832 1158 1560
-------------------------------------Schlafli symbol:{4^12;6^3}
Vertex symbol with circuits:[4.4.4.4.4.4.4.4.4.4.4.4.6(4).6(4).6(4)]
Vertex symbol with rings:
[4.4.4.4.4.4.4.4.4.4.4.4.*.*.*]
--------------------------------------
Topologies from Table 7
5-conn (44.66) nov
Coordination sequences
1 2 3
4
5
6
7
8
9
10
Num 5 16 35 60 93 134 181 236 299 368
Cum 5 21 56 116 209 343 524 760 1059 1427
-------------------------------------Schlafli symbol:{4^4;6^6}
Vertex symbol with circuits:[4.4.4.4.6.6(3).6(5).6(5).6(5).6(5)]
Vertex symbol with rings:
[4.4.4.4.6.6.6(3).6(5).6(5).6(5)]
-------------------------------------5-conn (46.64) bnn, hexagonal BN
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 5 14 29 50 77 110 149 194 245 302
Cum 5 19 48 98 175 285 434 628 873 1175
-------------------------------------Schlafli symbol:{4^6;6^4}
Vertex symbol with circuits:[4.4.4.4.4.4.6(3).6(3).6(3).6(3)]
Vertex symbol with rings:
[4.4.4.4.4.4.6.6.6.*]
-------------------------------------6-conn (48.54.63) β-Sn, bsn 6/4/t2
Coordination sequences
1 2 3
4
5
6
7
8
9
10
Num 6 22 46 82 126 182 246 322 406 502
Cum 6 28 74 156 282 464 710 1032 1438 1940
-------------------------------------Schlafli symbol:{4^8;5^4;6^3}
Vertex symbol with circuits:
[4.4.4.4.4.4.4.4.5(3).5(3).5(3).5(3).6(4).6(4).6(4)]
Vertex symbol with rings:
[4.4.4.4.4.4.4.4.5(3).5(3).5(3).5(3).*.*.*]
-------------------------------------8-conn body centered cubic, bcu 8/4/c1
Coordination sequences
13
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
1 2 3
4
5
6
7
8
9
10
Num 8 26 56 98 152 218 296 386 488 602
Cum 8 34 90 188 340 558 854 1240 1728 2330
-------------------------------------Schlafli symbol:{3^6;4^18;5^3;6}
Vertex symbol with circuits:
[3.3.3.3.3.3.4.4.4.4.4.4.4.4.4.4.4.4.4.4.4.4.4.4.5(2).5(2).5(2).6(6)]
Vertex symbol with rings:
[3.3.3.3.3.3.4.4.4.4.4.4.4.4.4.4.4.4.*.*.*.*.*.*.*.*.*.*]
--------------------------------------
Topologies from Table 8
3,4- conn (83)2(85.10)
XAKCOB, CUPRAG
NEW net
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 4 10 22 40 64 94 128 168 214 264
Cum 4 14 36 76 140 234 362 530 744 1008
-------------------------------------Schlafli symbol:{8^5;10}
Vertex symbol with circuits:[8(2).8(2).8(2).8(2).8(2).10(4)]
Vertex symbol with rings:
[8(2).8(2).8(2).8(2).8(2).*]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 7 18 37 61 90 125 165 210 261
Cum 3 10 28 65 126 216 341 506 716 977
-------------------------------------Schlafli symbol:{8^3}
Vertex symbol with circuits:[8.8(3).8(3)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {8^5;10}{8^3}2
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group Cmmm
Cell 4.73635 1.85951 1.00000 90. 90. 90.
nodes at
4-c
0.00000 0.00000 0.00000
3-c
0.71113 0.50000 0.00000
Edges:
0.00000 0.00000 0.00000 <-> 0.00000 0.00000 -1.00000
0.00000 0.00000 0.00000 <-> -0.21113 0.00000 0.00000
0.71113 0.50000 0.00000 <-> 0.78887 0.00000 0.00000
3,4- conn (4.82)(4.85) XAYYUR
NEW net
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 8 18 33 47 68 95 120 150 191
Cum 4 12 30 63 110 178 273 393 543 734
-------------------------------------Schlafli symbol:{4;8^5}
Vertex symbol with circuits:[4.8(2).8(2).8(3).8(2).8(3)]
Rings coincide with circuits
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 8 17 30 48 69 90 119 157 183
Cum 3 11 28 58 106 175 265 384 541 724
-------------------------------------Schlafli symbol:{4;8^2}
Vertex symbol with circuits:[4.8(3).8(3)]
Rings coincide with circuits
--------------------------------------
14
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Total Schlafli symbol: {4;8^5}{4;8^2}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group P 21/c
Cell 2.13497 2.79273 3.09889 90. 114.6121 90.
nodes at
4-c
0.23695 0.57023 0.06878
3-c
0.39266 0.67863 0.82178
Edges:
0.23695 0.57023 0.06878 <-> -0.23695 0.42977 -0.06878
0.23695 0.57023 0.06878 <-> 0.39266 0.82137 0.32178
0.23695 0.57023 0.06878 <-> 0.60734 0.32137 0.17822
0.23695 0.57023 0.06878 <-> 0.39266 0.67863 -0.17822
3,4- conn (4.102)2(42.104) PIVGIK, PIVGUW
NEW net
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 4 6 12 26 36 50 72 86 112 146
Cum 4 10 22 48 84 134 206 292 404 550
-------------------------------------Schlafli symbol:{4^2;10^4}
Vertex symbol with circuits:[4.4.10(4).10(4).10(4).10(4)]
Rings coincide with circuits
-------------------------------------1 2 3 4 5
6
7
8
9 10
Num 3 7 12 21 39 52 65 93 114 135
Cum 3 10 22 43 82 134 199 292 406 541
-------------------------------------Schlafli symbol:{4;10^2}
Vertex symbol with circuits:[4.10(4).10(4)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4^2;10^4}{4;10^2}2
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group P 42/m m c
Cell 2.46905 2.46905 2.71433 90. 90. 90.
nodes at
3-c
0.00000 0.00000 0.25000
4-c
0.00000 0.29749 0.00000
Edges:
0.00000 0.00000 0.25000 <-> -0.29749 0.00000 0.50000
0.00000 0.29749 0.00000 <-> 0.00000 0.70251 0.00000
3,4- conn (5.82)(4.52.6.7.8)2 UCOXOZ NEW net
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 10 19 33 58 78 99 136 178 208
Cum 4 14 33 66 124 202 301 437 615 823
-------------------------------------Schlafli symbol:{4;5^2;6;7;8}
Vertex symbol with circuits:[4.5.5.6.8(3).7(2)]
Vertex symbol with rings:
[4.5.5.6.8.10]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 8 19 34 50 76 108 134 164 212
Cum 3 11 30 64 114 190 298 432 596 808
-------------------------------------Schlafli symbol:{5;8^2}
Vertex symbol with circuits:[5.8.8]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4;5^2;6;7;8}2{5;8^2}
15
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group C 2/m
Cell 5.67285 2.40602 2.92166 90. 141.7671 90.00
nodes at
3-c
0.11086 0.29219 0.27652
4-c
0.54621 0.50000 0.40860
Edges:
0.61086 0.20781 0.27652 <-> 0.88914 0.29219 0.72348
0.61086 0.20781 0.27652 <-> 0.61086 -0.20781 0.27652
0.38914 0.20781 0.72348 <-> 0.61086 0.20781 1.27652
0.04621 0.00000 0.40860 <-> 0.11086 0.29219 0.27652
0.45379 0.50000 0.59140 <-> 0.54621 0.50000 0.40860
3,4- conn (103)4(106) NEFSEW NEW net self-penetrated
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 8 16 40 70 88 124 176 212 258
Cum 4 12 28 68 138 226 350 526 738 996
-------------------------------------Schlafli symbol:{10^6}
Vertex Symbol with circuits:[10(2).10(2).10(3).10(3).10(4).10(4)]
Rings coincide with circuits
-------------------------------------He1: 1 2 3 4
5
6
7
8
9 10
Num 3 7 16 34 63 93 127 166 209 265
Cum 3 10 26 60 123 216 343 509 718 983
-------------------------------------Schlafli symbol:{10^3}
Vertex Symbol with circuits:[10(3).10(4).10(6)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {10^6}{10^3}4
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group C 2 2 2
Cell 4.18474 1.87312 1.88903 90. 90. 90.
nodes at
4-c
0.00000 0.00000 0.00000
3-c
0.13269 0.30071 0.67609
Edges:
0.00000 0.00000 0.00000 <-> -0.13269 -0.30071 -0.32391
0.13269 0.30071 0.67609 <-> 0.36731 0.19929 0.67609
0.13269 0.30071 0.67609 <-> 0.13269 0.69929 0.32391
3,4- conn (63)2(4.64.8)3 YUVGOL NEW net
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 9 18 32 50 73 100 132 170 209
Cum 4 13 31 63 113 186 286 418 588 797
-------------------------------------Schlafli symbol:{4;6^4;8}
Vertex Symbol with circuits:[4.8(2).6.6.6.6]
Rings coincide with circuits
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 9 18 30 48 70 97 129 165 201
Cum 3 12 30 60 108 178 275 404 569 770
-------------------------------------Schlafli symbol:{6^3}
Vertex Symbol with circuits:[6.6.6]
16
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4;6^4;8}3{6^3}2
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group P m –3 m
Cell 3.44948 3.44948 3.44948 90. 90. 90.
nodes at
4-c
0.00000 0.35505 0.35505
3-c
0.23710 0.23710 0.23710
Edges:
0.00000 0.35505 0.35505 <-> 0.00000 0.35505 0.64495
0.00000 0.35505 0.35505 <-> -0.23710 0.23710 0.23710
3,4- conn (63)(65.8)-b InS, ins
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 9 19 35 50 70 102 127 155 205
Cum 4 13 32 67 117 187 289 416 571 776
-------------------------------------Schlafli symbol:{6^5;8}
Vertex Symbol with circuits:[6.6.6.6.6.8(2)]
Vertex Symbol with rings:
[6.6.6.6.6.10(6)]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 9 17 31 51 72 93 129 165 189
Cum 3 12 29 60 111 183 276 405 570 759
-------------------------------------Schlafli symbol:{6^3}
Vertex Symbol with circuits:[6.6.6(2)] Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {6^5;8}{6^3}
3,4- conn (83)4(86)3 Pt3O4 , pto
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 4 8 24 34 68 74 132 130 216 202
Cum 4 12 36 70 138 212 344 474 690 892
-------------------------------------Schlafli symbol:{8^6}
Vertex Symbol with circuits:[8(2).8(2).8(4).8(4).8(4).8(4)]
Rings coincide with circuits
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 9 18 39 51 98 99 167 162 267
Cum 3 12 30 69 120 218 317 484 646 913
-------------------------------------Schlafli symbol:{8^3}
Vertex Symbol with circuits:[8(5).8(5).8(5)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {8^6}3{8^3}4
3,4- conn trinodal (83)(6.82)(62.84)
SUYFOH NEW net
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 3 8 18 30 49 70 93 122 154 190
Cum 3 11 29 59 108 178 271 393 547 737
-------------------------------------Schlafli symbol:{6;8^2}
Vertex Symbol with circuits:[6.8(3).8(3)]
17
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Rings coincide with circuits
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 7 18 32 48 70 94 122 156 191
Cum 3 10 28 60 108 178 272 394 550 741
-------------------------------------Schlafli symbol:{8^3}
Vertex Symbol with circuits:[8(2).8(2).8(4)]
Rings coincide with circuits
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 4 9 18 32 49 70 95 122 154 191
Cum 4 13 31 63 112 182 277 399 553 744
-------------------------------------Schlafli symbol:{6^2;8^4}
Vertex Symbol with circuits:[6.8(2).6.8(2).8.8(2)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {6;8^2}{8^3}{6^2;8^4}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group C 2/m
Cell 6.56468 1.79879 9.75343 90.0 167.8422 90.0
nodes at
4-c
0.01647 0.50000 0.45962
3-c
0.19273 0.50000 0.36663
3-c
0.02091 0.00000 0.96258
Edges:
0.48353 1.00000 0.54038 <-> 0.51647 1.00000 0.45962
0.01647 0.50000 0.45962 <-> 0.30727 0.00000 0.63337
0.01647 0.50000 0.45962 <-> -0.52091 0.50000 0.03742
0.19273 0.50000 0.36663 <-> -0.47909 0.50000 -0.03742
0.02091 0.00000 0.96258 <-> -0.02091 -0.00000 1.03742
3,4- conn (102.12)2(4.102)2(42.102.122) WUVBUK NEW (3,4) net trinodal
Coordination sequences
---------------------1 2 3 4 5
6
7
8
9 10
Num 4 6 12 22 40 60 80 112 136 174
Cum 4 10 22 44 84 144 224 336 472 646
-------------------------------------Schlafli symbol:{4^2;10^2;12^2}
Vertex Symbol with circuits:[4.4.10(2).10(2).12(6).12(6)]
Vertex Symbol with rings:
[4.4.10(2).10(2).12(2).12(2)]
-------------------------------------1 2 3 4 5
6
7
8
9 10
Num 3 6 13 25 42 61 83 110 139 174
Cum 3 9 22 47 89 150 233 343 482 656
-------------------------------------Schlafli symbol:{10^2;12}
Vertex Symbol with circuits:[10(2).10(2).12(8)]
Vertex Symbol with rings:
[10(2).10(2).12(6)]
-------------------------------------1 2 3 4 5
6
7
8
9 10
Num 3 7 11 22 40 58 83 105 141 170
Cum 3 10 21 43 83 141 224 329 470 640
-------------------------------------Schlafli symbol:{4;10^2}
Vertex Symbol with circuits:[4.10(2).10(2)]
Rings coincide with circuits
--------------------------------------
18
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Total Schlafli symbol: {4^2;10^2;12^2}{10^2;12}2{4;10^2}2
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group C m m m
Cell 6.49535 1.91936 1.75092 90. 90. 90.
nodes at
3-c
0.27164 0.00000 0.00000
4-c
0.50000 0.00000 0.50000
3-c
0.42559 0.00000 0.00000
Edges:
0.22836 0.50000 0.00000 <-> 0.27164 0.00000 0.00000
0.27164 0.00000 0.00000 <-> 0.42559 0.00000 0.00000
0.42559 0.00000 0.00000 <-> 0.50000 0.00000 -0.50000
3,4- conn (4.102)(42.6)(43.62.8)(42.6.103) LAQJUI NEW net
Coordination sequences
1 2 3 4 5
6
7
8
9 10
Num 3 6 12 21 35 53 69 85 118 151
Cum 3 9 21 42 77 130 199 284 402 553
-------------------------------------Schlafli symbol:{4^2;6}
Vertex Symbol with circuits:[4.4.6]
Vertex Symbol with rings:
[4.4.10(4)]
-------------------------------------1 2 3 4 5
6
7
8
9 10
Num 4 8 13 23 39 54 70 92 120 145
Cum 4 12 25 48 87 141 211 303 423 568
-------------------------------------Schlafli symbol:{4^2;6;10^3}
Vertex Symbol with circuits:[4.10.4.10(3).10(2).6]
Vertex Symbol with rings:
[4.10.4.10(3).10(2).10(3)]
-------------------------------------1 2 3 4 5
6
7
8
9 10
Num 4 7 11 23 40 52 65 96 126 139
Cum 4 11 22 45 85 137 202 298 424 563
-------------------------------------Schlafli symbol:{4^3;6^2;8}
Vertex Symbol with circuits:[4.4.4.8.6.6]
Vertex Symbol with rings:
[4.4.4.10(5).10.10]
-------------------------------------1 2 3 4 5
6
7
8
9 10
Num 3 7 14 22 34 53 74 91 112 147
Cum 3 10 24 46 80 133 207 298 410 557
-------------------------------------Schlafli symbol:{4;10^2}
Vertex Symbol with circuits:[4.10(3).10(3)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4^2;6}{4^2;6;10^3}{4^3;6^2;8}{4;10^2}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group P 21/c
Cell 2.76692 4.85955 3.45223 90.0 104.6756 90.0000
nodes at
4-c
0.41047 0.65858 0.94569
3-c
0.05925 0.59552 0.07554
3-c
0.33505 0.72614 0.19767
19
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
4-c
0.29570
Edges:
0.33505
0.33505
0.29570
0.29570
0.05925
0.05925
0.05925
0.03157
0.48830
0.72614
0.72614
0.03157
0.03157
0.59552
0.59552
0.59552
0.19767
0.19767
0.48830
0.48830
0.07554
0.07554
0.07554
<-> 0.41047 0.65858 -0.05431
<-> 0.41047 0.84142 0.44569
<-> 0.41047 -0.15858 0.44569
<-> 0.58953 0.15858 0.55431
<-> 0.33505 0.72614 0.19767
<-> 0.29570 0.46843 -0.01170
<-> -0.29570 0.53157 0.01170
20
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
3,4- conn self-penetrated (6.8.10)(6.8.10)(6.8.10)(82.10)(83.103) AGDCNM NEW net pentanodal
SYSTRE cannot give the ideal net because of collisions (see ref 4e)
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 3 6 15 28 51 80 111 146 188 231
Cum 3 9 24 52 103 183 294 440 628 859
-------------------------------------Schlafli symbol:{6;8;10}
Vertex Symbol with circuits:[6.8(2).10(2)]
Rings coincide with circuits
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 4 8 18 33 57 80 110 146 190 234
Cum 4 12 30 63 120 200 310 456 646 880
-------------------------------------Schlafli symbol:{8^3;10^3}
Vertex Symbol with circuits:[8.10(2).8.10(3).8.10(3)]
Vertex Symbol with rings:
[8.10.8.10(3).8.10(3)]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 7 14 31 53 81 108 148 192 234
Cum 3 10 24 55 108 189 297 445 637 871
-------------------------------------Schlafli symbol:{6;8;10}
Vertex Symbol with circuits:[6.8.10(5)]
Vertex Symbol with rings:
[6.8.10(4)]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 7 14 29 53 79 111 145 188 235
Cum 3 10 24 53 106 185 296 441 629 864
-------------------------------------Schlafli symbol:{6;8;10}
Vertex Symbol with circuits:[6.8(3).10(3)]
Vertex Symbol with rings:
[6.8(3).10(2)]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 8 16 33 53 81 112 147 183 235
Cum 3 11 27 60 113 194 306 453 636 871
Schlafli symbol:{8^2;10}
Vertex Symbol with circuits:[8.8.10(4)]
Vertex Symbol with rings:
[8.8.10(3)]
-------------------------------------Total Schlafli symbol: {6;8;10}3{8^3;10^3}{8^2;10}
3,5- conn (42.6)(42.65.83) KTOXAL11 NEW (3,5) net
Coordination sequences
1 2 3 4
5
6
7
8
9 10
Num 5 12 24 44 65 90 129 164 200 260
Cum 5 17 41 85 150 240 369 533 733 993
-------------------------------------Schlafli symbol:{4^2;6^5;8^3}
Vertex Symbol with circuits:[4.4.6.6.6.6.8(8).8(8).8(10).6]
Vertex Symbol with rings:
[4.4.6.6.6.6.8(4).8(4).8(8).*]
-------------------------------------1 2 3 4
5
6
7
8
9 10
Num 3 10 26 38 65 98 117 162 218 240
Cum 3 13 39 77 142 240 357 519 737 977
-------------------------------------Li1 Schlafli symbol:{4^2;6}
Vertex Symbol with circuits:[4.4.6(3)]
Vertex Symbol with rings:
[4.4.6(2)]
--------------------------------------
21
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
Total Schlafli symbol: {4^2;6^5;8^3}{4^2;6}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group I m m a
Cell 1.79656 1.79911 3.75247 90. 90. 90.
nodes at
5-c
0.00000 0.25000 0.69145
3-c
0.00000 0.25000 0.42496
Edges:
0.00000 0.25000 0.69145 <-> -0.50000 0.25000 0.80855
0.00000 0.25000 0.42496 <-> 0.00000 -0.25000 0.30855
0.00000 0.25000 0.69145 <-> -0.00000 0.25000 0.42496
3,5- conn (63)(69.8) hms (from stacked hex layers) TABPAO
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 5 14 29 50 77 110 149 194 245 302
Cum 5 19 48 98 175 285 434 628 873 1175
-------------------------------------Schlafli symbol:{6^9;8}
Vertex Symbol with circuits:[6.6.6.6(2).6(2).6(2).6(2).6(2).6(2).8(6)]
Vertex Symbol with rings:
[6.6.6.6(2).6(2).6(2).6(2).6(2).6(2).*]
-------------------------------------1 2 3 4
5
6
7
8
9
10
Num 3 12 29 50 77 110 149 194 245 302
Cum 3 15 44 94 171 281 430 624 869 1171
-------------------------------------Schlafli symbol:{6^3}
Vertex Symbol with circuits:[6(3).6(3).6(3)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {6^9;8}{6^3}
3,6- conn rutile (4.62)2(42.610.83)-a rtl
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 6 10 38 34 102 74 198 130 326 202
Cum 6 16 54 88 190 264 462 592 918 1120
-------------------------------------Schlafli symbol:{4^2;6^10;8^3}
Vertex Symbol with circuits:[4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(2).8(4).8(4)]
Vertex Symbol with rings:
[4.4.6.6.6.6.6.6.6.6.6(2).6(2).*.*.*]
-------------------------------------1 2 3 4
5
6
7
8
9
10
Num 3 14 19 62 51 144 99 254 163 400
Cum 3 17 36 98 149 293 392 646 809 1209
-------------------------------------Schlafli symbol:{4;6^2}
Vertex Symbol with circuits:[4.6(2).6(2)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4^2;6^10;8^3}{4;6^2}2
22
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
3,6- conn (4.62)2(42.610.83)-b sit
PUWDOA
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 6 10 38 34 102 74 198 130 326 202
Cum 6 16 54 88 190 264 462 592 918 1120
-------------------------------------Schlafli symbol:{4^2;6^10;8^3}
Vertex Symbol with circuits:[4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(5).8(5).8(8)]
Vertex Symbol with rings:
[4.4.6.6.6.6.6.6.6.6.6(2).6(2).8.8.8(6)]
-------------------------------------1 2 3
4
5
6
7
8
9
10
Num 3 14 19 64 51 144 99 256 163 400
Cum 3 17 36 100 151 295 394 650 813 1213
-------------------------------------Schlafli symbol:{4;6^2}
Vertex Symbol with circuits:[4.6(2).6(2)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4^2;6^10;8^3}{4;6^2}2
3,6- conn (4.62)2(42.610.83)-c SUYGEY NEW (3,6) net
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 3 11 30 55 85 122 165 215 272 335
Cum 3 14 44 99 184 306 471 686 958 1293
-------------------------------------Schlafli symbol:{4;6^2}
Vertex Symbol with circuits:[4.6.6]
Rings coincide with circuits
-------------------------------------1 2 3
4
5
6
7
8
9
10
Num 6 16 32 56 86 122 166 216 272 336
Cum 6 22 54 110 196 318 484 700 972 1308
-------------------------------------Schlafli symbol:{4^2;6^10;8^3}
Vertex Symbol with circuits:
[4.4.6.6.6(2).6(2).6(2).6(2).6(2).6(2).6(2).6(2).8(2).8(2).8(8)]
Vertex Symbol with rings:
[4.4.6.6.6(2).6(2).6(2).6(2).6(2).6(2).6(2).6(2).*.*.*]
-------------------------------------Total Schlafli symbol: {4;6^2}2{4^2;6^10;8^3}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group Pmmm
Cell 1.59354 1.00000 2.20857 90. 90. 90.
nodes
3-c
0.50000 0.00000 0.27361
6-c
0.00000 0.00000 0.00000
Edges:
0.50000 0.00000 0.27361 <-> 0.50000 0.00000 0.72639
0.00000 0.00000 0.00000 <-> -0.50000 0.00000 -0.27361
0.00000 0.00000 0.00000 <-> 0.00000 -1.00000 0.00000
23
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
4,6- conn (43.63)2(46.66.83) fsh LOPNIN
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 6 12 30 50 74 108 150 186 242 300
Cum 6 18 48 98 172 280 430 616 858 1158
-------------------------------------Schlafli symbol:{4^6;6^6;8^3}
Vertex Symbol with circuits:
[4.4.4.4.4.4.6(3).6(3).6(3).6(3).6(3).6(3).8(12).8(12).8(12)]
Vertex Symbol with rings:
[4.4.4.4.4.4.6(2).6(2).6(2).6(2).6(2).6(2).*.*.*]
-------------------------------------1 2 3 4
5
6
7
8
9
10
Num 4 15 27 49 76 108 144 193 239 295
Cum 4 19 46 95 171 279 423 616 855 1150
-------------------------------------Schlafli symbol:{4^3;6^3}
Vertex Symbol with circuits:[4.6(2).4.6(2).4.6(2)]
Rings coincide with circuits
-------------------------------------Total Schlafli symbol: {4^6;6^6;8^3}{4^3;6^3}2
3,5,6- conn (43)(34.74.82)3(33.43.76.83) DOHNOD NEW (3,5,6) net
Coordination sequences
1 2 3 4
5
6
7
8
9
10
Num 3 10 24 54 78 124 156 222 270 339
Cum 3 13 37 91 169 293 449 671 941 1280
-------------------------------------Schlafli symbol:{4^3}
Vertex Symbol with circuits:[4.4.4]
Rings coincide with circuits
-------------------------------------1 2 3
4
5
6
7
8
9
10
Num 5 12 32 58 84 131 168 230 278 363
Cum 5 17 49 107 191 322 490 720 998 1361
-------------------------------------Schlafli symbol:{3^3;4;7^4;8^2}
Vertex Symbol with circuits:[3.3.3.4(2).7(2).7(2).7(2).7(2).8(2).8(2)]
Vertex Symbol with rings:
[3.3.3.4(2).7(2).7(2).7(2).7(2).9(4).9(4)]
-------------------------------------1 2 3
4
5
6
7
8
9
10
Num 6 16 36 54 96 123 180 220 300 336
Cum 6 22 58 112 208 331 511 731 1031 1367
-------------------------------------Schlafli symbol:{3^3;4^3;7^6;8^3}
Vertex Symbol with circuits:
[3.3.3.4.4.4.7(2).7(2).7(2).7(2).7(2).7(2).8(4).8(4).8(4)]
Vertex Symbol with rings:
[3.3.3.4.4.4.7(2).7(2).7(2).7(2).7(2).7(2).*.*.*]
-------------------------------------Total Schlafli symbol: {4^3}{3^3;4;7^4;8^2}3{3^3;4^3;7^6;8^3}
Ideal net (with equal “bond lengths”=1) computed with SYSTRE ref. 4e
space group R 3 m
Cell 2.53433 2.53433 3.84143 90. 90. 120.
nodes
3-c
0.33333 0.66667 0.23764
5-c
0.07028 0.53514 0.78353
6-c
0.33333 0.66667 0.99608
Edges:
0.13153 0.26305 0.11686 <-> 0.33333 0.66667 0.23764
0.07028 0.53514 0.78353 <-> 0.46486 0.53514 0.78353
0.07028 0.53514 0.78353 <-> 0.33333 0.66667 0.99608
24
Electronic Supplementary Material for CrystEngComm
This Journal is The Royal SOciety of Chemistry 2004
0.00000
0.00000
0.32941
<-> -0.20181 -0.40361
0.45020
25