C18H60Ga3P3Si6. P63/m. 203. 45 POHYIV01 0.142. C4H9F3Si1. P21/m. 293. 46 QQQCIM01 0.138. C20H42. P-1. 309.85. 295. 47 QQQFBP01 0.109. C16H34.
Table S1. List of Cambridge Structural Database (version 5.33 November 2011) structures with excess parameter δ⩾0.1 Å Contact parameter δ (Å)
Formula
Space group
Melting point* Temperature of (K) measurement (K)
1 ACETYL
0.203
C2H2
Pa3
189 sub.
2 BAHRIL
0.112
C6H12S4
I41/acd
295
3 BUPSLB10 0.128
C10H24P2S2
P-1
295
4 CABMIB
0.14
C12H24N2
R-3c
295
5 CIDRUD
0.203
C24H23Cl1Fe1N2Pd1
C2/c
487.15 dec.
291
6 CLMCBU10 0.114
C8Cl8
Pbcn
437.15
295
7 CUBANE
0.183
C8H8
R-3r
404.15
295
8 DCFUMN
0.131
C4Cl2N2
C2/c
331-332
295
9 DEQPAQ
0.147
C36H100B4N12Na4
I-43m
428-430 dec.
183
10 DODXEZ
0.13
C36H54Si6
R-3
593.15 dec.
295
11 DOZDUS
0.14
C12H27N3O3Si3
P63/m
372-373
153
12 DTFMHG02 0.162
C2F6Hg1
Pa3
312.15
295
13 DUROQN10 0.101
C10H12O2
P-1
383.15
295
14 ETHLEN10 0.195
C2H4
P21/n
103.95
85
15 FATYUU
0.119
C5H9P3
R-3
16 FEHMUB
0.111
C26H56Al2N2
P21/n
17 FIGROC
0.107
C20H40B6Ni1
P21/n
18 FOJBOV02 0.112
C5Fe1O5
C2/c
252.15
200
19 FOJBUB02 0.119
C4Ni1O4
Pa3
255.95
198
20 FONSUX
0.158
C22H12Co2N2O10
P21/c
21 FUZMAO
0.113
C4Co1F3O4Si1
Cmca
22 GAGVOA
0.137
C12H36Cr1I2N2Si4
C2/c
23 HEBPEK
0.166
C18H48Ge1Si4
R3
REFCODE
156
295 513.15 dec.
193 295
293 291.15
279 173
545-549
293
24 HEXCET02 0.17
C2Cl6
Pnma
457.15 sub.
295
25 HXMTAM17 0.129
C6H12N4
I-43m
553.15 dec.
296
26 JABNIJ
0.123
Cl8N4P4
P42/n
396.55
295
27 JABPOR
0.115
Cl8N4P4
P42/n
396.55
295
28 JABROT
0.11
Cl3F3N3P3
Cmc21
295
29 JAZGEX
0.235
C12H27B1
P63/m
210
30 JELKAN
0.14
C24H62Al2O4Si4
Pbcn
31 JILVEF
0.224
C18H18F12Ni1O6
P42/mnm
295
32 JUWXAA01 0.19
C5H9P1
Cmc21
125
33 LACWOC
0.169
C20H54Si8
P-1
213
34 LEGKIR
0.17
C6Cl18Si6
C2/m
295
35 MECHLF12 0.213
C2H3Cl3
Pnma
36 MOSIDS
0.197
C17H36Si8
F-43c
37 NAVQUW
0.133
C24H54Hg1Si2
P-1
472-474
295
38 NAVRAD
0.161
C24H54Si2Zn1
P-1
490-491
295
39 NAVREH
0.183
C24H54Cd1Si2
P-1
>403 dec.
295
40 NOCTDC
0.149
C18H38
P-1
301-303
295
41 NUJXOF
0.169
C24H48In2P2
I2/m
500-502
295
42 NUJYUM
0.112
C24H48As2Ga2
I2/m
480-485
295
43 OCOYOU
0.116
C24H56Si4
P-1
486
293
44 POGQEH
0.131
C18H60Ga3P3Si6
P63/m
203
45 POHYIV01 0.142
C4H9F3Si1
P21/m
293
46 QQQCIM01 0.138
C20H42
P-1
309.85
295
47 QQQFBP01 0.109
C16H34
P-1
291.15
273
48 RESSAJ
0.139
C16H24
R-3m
49 RETHIH
0.173
C42H78
R-3
386-391
242.8
293
220 295
238 460.15
153
50 SINSAJ
0.131
C36H108O18Si18
R-3
51 TAJYOS
0.149
C16H36Cl4O4Si2Ti2
C2/c
543.15
295
52 TARJAX
0.138
C16H38Al2O4
P21/c
355.15 dec.
295
53 TFCYPH
0.194
C4F12P4
P42/nmc
54 TFMAST10 0.104
C4As4F12
P42/nmc
55 TFMNOT10 0.111
C8F24N8O4S4
I-4
56 TOQVUQ
0.201
C24H56Ga2P2
P21/n
57 TSCPCP05
0.118
C9H12
P63/m
58 WILWUJ
0.256
C2Cl6Si2
C2/c
296-297
223
59 XAYYIF
0.17
C1B4Cl6O1
R3m
295 sub.
295
60 YIZBEO
0.133
C2H6Al2Cl14N2O2Si4
P-1
295
61 YUHJAN
0.176
C16H36B2Br4P2
C2/m
173
62 ZAHPIH
0.152
C12H32N2P2Si2
P2/n
295
63 ZAZDAF
0.196
C12H36Br2N2Nb1Si4
C2/c
295
64 ZOPHER
0.135
C8H18P2
Imm2
295
65 ZUDWUQ
0.14
C24H54As6Ni1
R-3
200
66 ZZZOFC04 0.118
C24H50
P-1
67 ZZZUSW01 0.129
C16H36S4Sn1
P-421c
*if available
295
295 371.15
295 295
434-435
295 220
325.15
295 293
Table S2. Contact parameter δ for the most loose structures according to the δ magnitudes based on isotropic vdW radii,1 accounted for the effect of anisotropic vdW radii of halogen atoms (δa). The anisotropic major and minor radii of halogen atoms reported by Nyburg and Faerman2 have been applied ( F 1.38 Å, 1.30 Å; Cl 1.78 Å, 1.58 Å; Br 1.84 Å, 1.54 Å; I 2.13 Å, 1.76 Å, respectively) The δa parameter depends on the Y-X⋅⋅⋅X’ (α) and X⋅⋅⋅X’-Y’ (β) angles, where X,X’=halogen atoms and Y, Y’=C, Si, P, B, Ti Distance (Å)
X
α (°)
X’
β (°)
δ (Å)
δa (Å)
CLMCBU10 3.614
Cl
102.58
Cl
155.71
0.114
0.2761771
DTFMHG02 3.182
F
133.68
Hg
93.1
0.162
0.293246
FUZMAO
F
147.84
C
93.83
0.113
0.2251876
HEXCET02 3.67
Cl
116.59
Cl
179.48
0.17
0.2679693
JABNIJ
3.623
Cl
147.78
Cl
147.78
0.123
0.171989
JABPOR
3.615
Cl
146.87
Cl
146.87
0.115
0.1696151
JABROT
3.33
F
126.31
Cl
114.24
0.11
0.3859519
JILVEF
2.894
F
127.18
Hg
154.48
0.224
0.0142257
LEGKIR
3.67
Cl
107.24
Cl
107.24
0.17
0.4728593
MECHLF12 3.148
Cl
92.86
Hg
154.6
0.198
0.0174707
TAJYOS
3.08
Cl
120.44
H
155.54
0.13
0.3563266
TFCYPH
3.464
F
150.79
P
107.53
0.194
0.3026259
TFMAST10 3.424
F
154.25
As
105.13
0.104
0.2087405
TFMNOT10 3.131
F
152.42
N
133.8
0.111
0.2177532
WILWUJ
3.756
Cl
97.73
Cl
130.84
0.256
0.5036909
XAYYIF
3.44
Cl
128.54
O
143.21
0.17
0.239496
YIZBEO
3.613
Cl
144.82
Cl
137
0.113
0.2068803
3.283
(1) Bondi, A. van der Waals volumes and radii. J. Phys. Chem. 1964, 68, 441-451. (2) Nyburg, S. C.; Faerman, C. H. A Revision of van der Waals Radii for Molecular Crystlas: N, O, F, S, Cl, Se, Br and I Bonded to Carbon. Acta Cryst. 1985, 41, 274-279.
