Complex 1
Bond precision:
C-C = 0.0142 A
Cell:
a=19.462(4)
alpha=90
Temperature: 273 K
b=15.965(3)
beta=90
Volume
Space group
Hall group
Moiety formula
Calculated
2212.5(8)
P b c n
-P 2n 2ab
C14 H12 Hg I2 N10 S2
Sum formula
C14 H12 Hg I2 N10 S2
Mr
Dx,g cm-3
Z
Mu (mm-1)
F000
F000'
h,k,lmax
Nref
Tmin,Tmax
Tmin'
838.87
2.518
4
9.960
1536.0
1524.55
23,18,8
1953
0.181,0.248
0.103
Wavelength=0.71073
c=7.1206(14)
gamma=90
Reported
2212.5(8)
Pbcn
?
?
C3.73 H3.20 Hg0.27 I0.53 N2.67 O0
S0.53
223.69
2.518
15
9.960
1536.0
23,18,8
1952
0.500,1.000
Correction method= MULTI-SCAN
Data completeness= 0.999
Theta(max)= 25.000
R(reflections)= 0.0458( 1885)
S = 1.045
wR2(reflections)= 0.1717( 1952)
Npar= 132
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given
without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as Multi-scan
PLAT041_ALERT_1_C Calc. and Reported SumFormula
Differ
Strings
?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)
Hg1
-- S1
..
7.3 su
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ...............
0.0142 Ang
PLAT420_ALERT_2_C D-H Without Acceptor
H4A
...
-
N4
-
?
PLAT420_ALERT_2_C D-H Without Acceptor
H4B
N4
...
?
Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents
detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z
15
From the CIF: _chemical_formula_sum C3.73 H3.20 Hg0.27
I0.53 N2.67 O
TEST: Compare cell contents of formula and atom_site data
atom
Z*formula cif sites diff
C
55.95
56.00
-0.05
H
48.00
48.00
0.00
4.05
4.00
0.05
Hg
I
7.95
8.00
-0.05
N
40.05
40.00
0.05
O
15.00
0.00
15.00
S
7.95
8.00
-0.05
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the
CIF
?
PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........
2
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............
0.27 Ratio
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.
0.12
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.
10.07
PLAT199_ALERT_1_G Check the Reported
_cell_measurement_temperature
273 K
PLAT200_ALERT_1_G Check the Reported
273 K
_diffrn_ambient_temperature
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)
Hg1
-- I1
..
6.0 su
Complex 2
Bond precision:
C-C = 0.0122 A
Cell:
a=6.2781(13)
alpha=90
Temperature: 273 K
Volume
Space group
Hall group
Moiety formula
Sum formula
Mr
Dx,g cm-3
Z
Mu (mm-1)
F000
F000'
h,k,lmax
Nref
Tmin,Tmax
Tmin'
Wavelength=0.71073
b=7.2916(15) c=18.210(4)
beta=99.12(3) gamma=90
Calculated
823.1(3)
P 21/c
-P 2ybc
C14 H12 Hg N10 S2
C14 H12 Hg N10 S2
585.07
2.361
2
9.629
556.0
552.04
7,8,21
1455
0.114,0.146
0.086
Reported
823.1(3)
P2(1)/c
?
?
C7 H6 Br0 Hg0.50 N5 O0 S
292.52
2.361
4
9.629
556.0
7,8,21
1447
0.461,1.000
Correction method= MULTI-SCAN
Data completeness= 0.995
Theta(max)= 24.990
R(reflections)= 0.0477( 1309)
S = 1.094
wR2(reflections)= 0.1196( 1447)
Npar= 124
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for
7.1 su
Alert level C
N1
-- N2
..
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given
without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as Multi-scan
PLAT041_ALERT_1_C Calc. and Reported SumFormula
Differ
Strings
?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............
0.50 Ratio
PLAT242_ALERT_2_C Check Low
Ueq as Compared to Neighbors for
N2
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ...............
0.0122 Ang
PLAT415_ALERT_2_C Short Inter D-H..H-X
H1A
.. H7A
..
2.10 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor
H1A
...
N1
-
?
Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents
detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z
4
From the CIF: _chemical_formula_sum C7 H6 Br0 Hg0.50 N5
O0 S
TEST: Compare cell contents of formula and atom_site data
atom
Z*formula cif sites diff
C
28.00
28.00
0.00
H
24.00
24.00
0.00
Br
4.00
0.00
4.00
Hg
2.00
2.00
0.00
N
20.00
20.00
0.00
O
4.00
0.00
4.00
S
4.00
4.00
0.00
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in
CIF ....
?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............
2
PLAT199_ALERT_1_G Check the Reported
_cell_measurement_temperature
273 K
PLAT200_ALERT_1_G Check the Reported
_diffrn_ambient_temperature
273 K
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #
1
S1
1.555
-HG1 -S1 -C1
13.00 0.00
3.767
1.555
1.555
Complex 3
Bond precision:
C-C = 0.0140 A
Cell:
a=19.914(4)
alpha=90
Temperature: 273 K
Volume
Space group
Hall group
Moiety formula
Sum formula
Mr
Dx,g cm-3
Z
Mu (mm-1)
F000
F000'
h,k,lmax
Nref
Tmin,Tmax
Tmin'
Wavelength=0.71073
b=9.753(2)
c=14.634(3)
beta=118.89(3) gamma=90
Calculated
2488.5(11)
C 2/c
-C 2yc
C12 H16 Hg2 N16 O S4
C12 H16 Hg2 N16 O S4
929.87
2.482
4
12.702
1728.0
1712.42
25,12,19
2866
0.087,0.149
0.056
Reported
2488.6(9)
C2/c
?
?
C24 H32 Hg4 N32 O2 S8
1859.66
2.482
2
12.702
1728.0
25,12,19
2849
0.147,1.000
Correction method= MULTI-SCAN
Data completeness= 0.994
Theta(max)= 27.500
R(reflections)= 0.0624( 2555)
S = 1.058
wR2(reflections)= 0.2462( 2849)
Npar= 159
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given
without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as Multi-scan
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ...............
0.0140 Ang
PLAT420_ALERT_2_C D-H Without Acceptor
H5
...
N5
-
?
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the
CIF
?
PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........
2
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............
2.00 Ratio
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.
0.19
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.
5.21
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...
2 Units
PLAT199_ALERT_1_G Check the Reported
_cell_measurement_temperature
273 K
PLAT200_ALERT_1_G Check the Reported
_diffrn_ambient_temperature
273 K
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety
C3
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety
C6
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #
3
N5
1.555
-HG1 -N1
-N2
1.555
And 3 other PLAT710 Alerts
Less ...
PLAT710_ALERT_4_G Delete 1-2-3
or 2-3-4 Linear Torsion Angle ... #
9
-84.00 2.00
1.555
1.555
N1
-98.60 1.90
1.555
-HG1 -N5
1.555
-N6
1.555
1.555
PLAT710_ALERT_4_G Delete 1-2-3
or 2-3-4 Linear Torsion Angle ... #
13
S2
-104.80
1.555
0.80
-HG1 -S1 -C1
1.555
1.555
1.555
PLAT710_ALERT_4_G Delete 1-2-3
or 2-3-4 Linear Torsion Angle ... #
16
S1
-80.80 0.80
1.555
1.555
-HG1 -S2 -C4
1.555
1.555