1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
|
#------------------------------------------------------------------------------
#$Date: 2008-05-30 17:37:01 +0300 (Fri, 30 May 2008) $
#$Revision: 487 $
#$URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/cif-tools/trunk/perl-scripts/2009397.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
_journal_name_full 'Acta Crystallographica'
_journal_year 1994
_journal_volume C50
_journal_page_first 129
_journal_page_last 131
_publ_section_title
;
2,7-Dimethyl-3,5-octadiyne-2,7-diol Dichloromethane Solvate:
a Clathrate Comprising Hydrogen-Bonded Supramolecular Tunnels
Containing Dichloromethane Guest Molecules
;
loop_
_publ_author_name
'Leigh, D. A.'
'Moody, A. E.'
'Pritchard, R. G.'
_chemical_formula_moiety 'C10 H14 O2 , 0.06C H2 Cl2'
_chemical_formula_sum 'C10 H14 Cl1 O2'
_chemical_formula_weight 171.32
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'R 3'
_symmetry_space_group_name_Hall 'R 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
0.6667+x,0.3333+y,0.3333+z
0.6667-y,0.3333+x-y,0.3333+z
0.6667-x+y,0.3333-x,0.3333+z
0.3333+x,0.6667+y,0.66667+z
0.3333-y,0.6667+x-y,0.66667+z
0.3333-x+y,0.6667-x,0.6667+z
_cell_length_a 22.426(5)
_cell_length_b 22.426(5)
_cell_length_c 6.395(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2785(2)
_cell_formula_units_Z 9
_cell_measurement_temperature 296
_exptl_crystal_density_diffrn 0.919
_diffrn_ambient_temperature 296
_refine_ls_R_factor_obs 0.0609
_refine_ls_wR_factor_obs 0.0736
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1.0130(5) 0.7134(5) 1.3216 0.0688
O2 0.7192(4) 0.6949(4) 0.5920(10)
0.0551
C1 1.0889(6) 0.8229(6) 1.175(2) 0.0755
C2 1.0201(6) 0.7786(7) 1.278(2) 0.0552
C3 0.9643(6) 0.7692(6) 1.138(2) 0.0581
C4 0.9204(7) 0.7626(7) 1.024(2) 0.0615
C5 0.8677(6) 0.7580(6) 0.889(2) 0.0571
C6 0.8253(7) 0.7573(6) 0.777(2) 0.0534
C7 0.7753(6) 0.7618(6) 0.641(2) 0.0515
C8 0.8091(7) 0.7947(8) 0.436(2) 0.0891
C9 1.0154(7) 0.8081(7) 1.484(3) 0.0837
C10 0.7482(7) 0.8026(7) 0.753(3) 0.0899
H1 1.004(7) 0.693(7) 1.22(2) 0.0811
H1A 1.1244 0.8262 1.2645 0.0904
H1B 1.0903 0.8029 1.0462 0.0904
H1C 1.0954 0.8676 1.1520 0.0904
H2 0.705(7) 0.676(6) 0.68(2) 0.0684
H8A 0.8257 0.7677 0.3709 0.1080
H8B 0.7765 0.7972 0.3480 0.1080
H8C 0.8465 0.8397 0.4616 0.1080
H9A 1.0504 0.8113 1.5753 0.1002
H9B 1.0215 0.8527 1.4626 0.1002
H9C 0.9716 0.7791 1.5451 0.1002
H10A 0.7852 0.8475 0.7837 0.1088
H10B 0.7154 0.8060 0.6676 0.1088
H10C 0.7268 0.7800 0.8805 0.1088
Cl11 1.0 1.0 0.673(8) 0.17(2)
Cl12 0.9180(10)
0.936(2) 1.042(8) 0.17(2)
C11 1.0 1.0 0.950(8) 0.17(2)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.086(7) 0.080(8) 0.049(7) 0.048(6) 0.003(5) -0.001(5)
O2 0.057(6) 0.060(6) 0.043(6) 0.025(5) -0.006(4) 0.004(4)
C1 0.053(8) 0.075(9) 0.076(9) 0.015(7) -0.006(7) 0.006(7)
C2 0.063(8) 0.052(8) 0.054(10) 0.031(7) -0.001(7) 0.006(6)
C3 0.055(8) 0.073(9) 0.050(7) 0.035(7) -0.003(7) 0.000(6)
C4 0.066(8) 0.070(8) 0.052(7) 0.037(7) 0.003(6) -0.001(6)
C5 0.056(7) 0.066(8) 0.048(6) 0.030(6) 0.004(6) -0.002(5)
C6 0.055(7) 0.056(8) 0.048(7) 0.027(6) -0.004(6) 0.000(5)
C7 0.049(7) 0.055(8) 0.048(8) 0.023(7) 0.001(6) 0.006(6)
C8 0.090(10)
0.100(10)
0.070(10)
0.040(10)
0.007(8) 0.027(8)
C9 0.100(10)
0.100(10)
0.059(9) 0.050(9) -0.016(8) -0.025(8)
C10 0.090(10)
0.077(10) 0.120(10)
0.052(9) -0.017(9) -0.018(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . . 1.42(2) yes
O2 C7 . . 1.430(10)
yes
C1 C2 . . 1.50(2) yes
C2 C3 . . 1.46(2) yes
C2 C9 . . 1.50(2) yes
C3 C4 . . 1.18(2) yes
C4 C5 . . 1.42(2) yes
C5 C6 . . 1.19(2) yes
C6 C7 . . 1.46(2) yes
C7 C8 . . 1.51(2) yes
C7 C10 . . 1.51(2) yes
|
