Molecular interactions and packing of molecules
Packing/arrangement of H-bonded polar molecules of HCN
3
Molecular interactions and packing of molecules
The crystal structure of
benzene (H…π-bonds?)
The columnar crystal structure
of sym-triazine (H…N bonds?)
Packing/arrangement of non-polar molecules
4
Molecular interactions and packing of molecules
Packing/arrangement of non-polar molecules
(a) at height 0 and (b) at height 0 and 1/2
5
Molecular interactions and packing of molecules
Packing/arrangement of non-polar molecules (d…d repulsion?)
6
Molecular interactions and packing of molecules
Packing/arrangement of non-polar molecules (→ 21 symmetry)
7
Molecular interactions and packing of molecules
Influence of space filling,
free electron pairs and
configurat. requirements
on molecular arrangement
(Se and Te like octahedral
surroundings)
Packing/arrangement of non-polar molecules
8
Molecular interactions and packing of molecules
not allowed!
allowed!
but not rectangular
Packing/arrangement of arbitrarily shaped non-polar molecules
(after Kitaigorodskii)
9
Molecular interactions and packing of molecules
allowed!
forming of 21
not allowed!
Packing/arrangement of non-polar molecules after Kitaigorodskii
10
Molecular interactions and packing of molecules
Packing/arrangement of arbitrarily shaped non-polar molecules
according to Kitaigorodskii mostly results in
space groups with 21 and/or c symmetry like P21/c, Pnma or P212121
11
Pn
m
F P2 a
m 1/
F - c
I 4 d -3 m
/m 3 m
m
Pm
C
P C 21
/c
63
/ 2
P m m/m
m
c
P R -3 m
4/ - 3
m m
P C mm m
6/ c
m m
m
R m
-3
P
4/ R c
n -3
P mm
F 21
- 4 /m
P 3m
P 63
P -3 m/m
m
1
P mm
P bc
I4na a
P /m 21
I 4 42 c m
1/ /m
a ..
P P 63 m d
21 m
I m21 c
2
C -3 1
m m
R ca
Ia 3m
I m -3
P md
-6 m
P Pn 2m
4/ n
m m
P b
C bam
m m
c
P 2
P a -1
b 3
c
C P n
m 2
P m1
m m
-3
I4 n
/m
Im C
mc
P a
I 2/ c
I - 41/
4 a
2
d
3000
2000
1000
22
56
18
92
16
15 96
2
14 6
12 86
2
11 8
2
5
10
5
10 5
44
95
94 3
94 9
8
86
7
83
807
8
80
75 7
2
74
1
67
4
62
9
62
8
62
1
57
564
8
55
9
53
1
52
3
52
2
49
498
49 5
4
49
3
48
45 6
6
43
42 8
7
42
3
41
0
40
37 2
7
4000
37
16
35
47
33
85
30
77
3
27 0 0
03 9
5000
50
10
6000
43
06
7000
65
63 55
92
Molecular interactions and packing of molecules
The frequency of occurrence of all 230 space groups in ICSD up to year 2005
molecular compounds
ionic compounds
0
Space group population statistics of inorganic compounds
12
P
-1
21
/m
C
2/
m
P2
1/
c
C
P
2 1 2/
21 c
P
2
n 1
a
P
m 21
m
m
Pn
m
a
P
b
C ca
P mc
4/
m m
m
P
4/
m
P nm
42
/m m
I4 n
/m m
I4 m m
/m
I4 c
1/a m
m
d
P R -3
-3
m
R 1
-3
m
R
-3
P
c
6
P 3/m
P 63 m
6/
P mm c
63
/m m
F mc
-4
P 3m
m
F -3 m
m
F 3m
d
Im 3m
-3
m
P
1000
15
26
27
03
30
09
37
16
43
06
5000
62
9
10
44
74
1
22
56
3000
95
3
14
86
12
28
94
9
75
2
80
8
80
7
16
96
18
92
2000
11
25
86
7
83
7
94
8
33
85
30
77
50
10
65
55
63
92
7000
67
4
10
55
4000
35
47
Molecular interactions and packing of molecules
Space group frequency of the 30 most frequent space groups in the ICSD of
the year 2005
6000
0
Space group population statistics of inorganic compounds
13
Molecular interactions and packing of molecules
Population statistics for the 32 crystallographic point groups gatherd
from more than 280000 chemical compounds
45
Inorganic
40
Organic
35
30
25
%
20
15
10
5
6
66/
m
62
6m 2
6 m
6/ -m
m 2
m
m
23
m
3
43
4- 2
3
mm
3m
4
44/
m
42
4m 2
4 m
4/ -2m
m
m
m
3
332
3m
3m
1
12
m
2/
m
22
m 2
m
m 2
m
m
0
Point group population statistics of organic and inorganic compounds
14
Molecular interactions and packing of molecules
Spacegroup Frequencies of PDB holdings
(PDB = Protein Data Bank)
2500
Proteins/bio-compounds
crystallize in
acentric space groups!
nummer
2000
1500
1000
500
2
43 2
3
2
P
2
2
2
2
P
42
P
6
2
21
P
2
4
21
I2
1
P
2
2
3
3
64
F
P
P
I2
31
P
I4
2
2
I2
1
3
43
P
63
P
2
41
P
3
21
R
42
1
P
21
1
2
2
2
32
P
C
P
P
21
21
21
0
Point group population statistics of proteins/bio-compounds
15