#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100895.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.
#
data_4100895
loop_
_publ_author_name
'Farha, Omar K.'
'Julius, Richard L.'
'Lee, Mark W.'
'Huertas, Ramon E.'
'Knobler, Carolyn B.'
'Hawthorne, M. Frederick'
_publ_section_title
;
 Dodecaalkoxy dodecaboranes: Synthesis of Stable
 Derivatives of hypercloso-B12H12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C84 H72 B12 F12 O12'
_chemical_formula_weight         1631.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.352(4)
_cell_angle_beta                 104.803(4)
_cell_angle_gamma                106.682(4)
_cell_formula_units_Z            1
_cell_length_a                   12.965(3)
_cell_length_b                   13.363(3)
_cell_length_c                   14.245(4)
_cell_measurement_temperature    298(2)
_cell_volume                     2014.7(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.344
_cod_database_code               4100895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1372(3) 0.4994(2) 0.5554(2) 0.0381(6) Uani 1 1 d . . .
O1 O 0.24269(15) 0.49445(15) 0.59820(13) 0.0450(5) Uani 1 1 d . . .
C1 C 0.3278(2) 0.5694(3) 0.7094(2) 0.0518(7) Uani 1 1 d . . .
H1A H 0.2925 0.6088 0.7545 0.062 Uiso 1 1 calc R . .
H1B H 0.3935 0.6295 0.7120 0.062 Uiso 1 1 calc R . .
C10 C 0.3700(3) 0.4957(3) 0.7526(2) 0.0535(7) Uani 1 1 d . . .
C11 C 0.3387(4) 0.4750(3) 0.8303(3) 0.0865(12) Uani 1 1 d . . .
H11 H 0.2925 0.5086 0.8583 0.104 Uiso 1 1 calc R . .
C12 C 0.3749(7) 0.4052(5) 0.8666(4) 0.133(2) Uani 1 1 d . . .
C13 C 0.4433(8) 0.3562(6) 0.8327(7) 0.176(4) Uani 1 1 d . . .
H13 H 0.4678 0.3103 0.8610 0.212 Uiso 1 1 calc R . .
C14 C 0.4765(5) 0.3760(5) 0.7535(7) 0.152(3) Uani 1 1 d . . .
H14 H 0.5239 0.3428 0.7274 0.183 Uiso 1 1 calc R . .
C15 C 0.4388(4) 0.4459(4) 0.7131(4) 0.0905(12) Uani 1 1 d . . .
H15 H 0.4602 0.4585 0.6595 0.109 Uiso 1 1 calc R . .
F1 F 0.3448(6) 0.3795(4) 0.9387(3) 0.257(3) Uani 1 1 d . . .
B2 B 0.1175(3) 0.6372(2) 0.5987(2) 0.0378(6) Uani 1 1 d . . .
O2 O 0.21183(15) 0.74666(15) 0.66563(14) 0.0461(5) Uani 1 1 d . . .
C2 C 0.2312(3) 0.8205(2) 0.7761(2) 0.0536(7) Uani 1 1 d . . .
H2A H 0.2399 0.7792 0.8192 0.064 Uiso 1 1 calc R . .
H2B H 0.1640 0.8387 0.7764 0.064 Uiso 1 1 calc R . .
C20 C 0.3400(3) 0.9332(2) 0.8266(2) 0.0517(7) Uani 1 1 d . . .
C21 C 0.3648(3) 1.0237(3) 0.9270(3) 0.0743(10) Uani 1 1 d . . .
H21 H 0.3142 1.0159 0.9624 0.089 Uiso 1 1 calc R . .
C22 C 0.4675(4) 1.1276(3) 0.9746(3) 0.0901(13) Uani 1 1 d . . .
C23 C 0.5426(5) 1.1430(4) 0.9282(4) 0.1077(16) Uani 1 1 d . . .
H23 H 0.6111 1.2126 0.9625 0.129 Uiso 1 1 calc R . .
C24 C 0.5171(5) 1.0560(4) 0.8311(4) 0.131(2) Uani 1 1 d . . .
H24 H 0.5681 1.0658 0.7964 0.157 Uiso 1 1 calc R . .
C25 C 0.4168(3) 0.9509(3) 0.7794(3) 0.0888(12) Uani 1 1 d . . .
H25 H 0.4021 0.8917 0.7112 0.107 Uiso 1 1 calc R . .
F2 F 0.4886(4) 1.2127(3) 1.0723(3) 0.1904(17) Uani 1 1 d . . .
B3 B 0.1056(3) 0.5563(2) 0.4553(2) 0.0379(6) Uani 1 1 d . . .
O3 O 0.19391(16) 0.59030(15) 0.41989(14) 0.0449(5) Uani 1 1 d . . .
C3 C 0.2541(2) 0.7095(2) 0.4427(2) 0.0508(7) Uani 1 1 d . . .
H3A H 0.2340 0.7615 0.4956 0.061 Uiso 1 1 calc R . .
H3B H 0.2296 0.7159 0.3757 0.061 Uiso 1 1 calc R . .
C30 C 0.3847(3) 0.7470(3) 0.4882(3) 0.0597(8) Uani 1 1 d . . .
C31 C 0.4564(4) 0.8401(4) 0.4820(5) 0.1127(18) Uani 1 1 d . . .
H31 H 0.4249 0.8759 0.4448 0.135 Uiso 1 1 calc R . .
C32 C 0.5772(4) 0.8794(4) 0.5329(7) 0.165(3) Uani 1 1 d . . .
C33 C 0.6263(4) 0.8299(5) 0.5893(6) 0.152(3) Uani 1 1 d . . .
H33 H 0.7073 0.8626 0.6282 0.183 Uiso 1 1 calc R . .
C34 C 0.5564(4) 0.7345(5) 0.5876(5) 0.1291(19) Uani 1 1 d . . .
H34 H 0.5888 0.6948 0.6193 0.155 Uiso 1 1 calc R . .
C35 C 0.4351(3) 0.6934(4) 0.5388(4) 0.0868(12) Uani 1 1 d . . .
H35 H 0.3872 0.6279 0.5406 0.104 Uiso 1 1 calc R . .
F3 F 0.6460(3) 0.9687(4) 0.5222(7) 0.319(4) Uani 1 1 d . . .
B4 B 0.0397(3) 0.3965(2) 0.4186(2) 0.0386(7) Uani 1 1 d . . .
O4 O 0.05563(16) 0.30821(15) 0.34107(14) 0.0462(5) Uani 1 1 d . . .
C4 C 0.1714(3) 0.3149(3) 0.3535(2) 0.0581(8) Uani 1 1 d . . .
H4A H 0.1852 0.2601 0.3792 0.070 Uiso 1 1 calc R . .
H4B H 0.2297 0.3943 0.4082 0.070 Uiso 1 1 calc R . .
C40 C 0.1841(3) 0.2854(3) 0.2467(2) 0.0510(7) Uani 1 1 d . . .
C41 C 0.1439(3) 0.1687(3) 0.1689(3) 0.0620(8) Uani 1 1 d . . .
H41 H 0.1074 0.1067 0.1813 0.074 Uiso 1 1 calc R . .
C42 C 0.1595(3) 0.1467(3) 0.0711(3) 0.0729(10) Uani 1 1 d . . .
C43 C 0.2108(4) 0.2323(4) 0.0490(3) 0.0855(12) Uani 1 1 d . . .
H43 H 0.2194 0.2142 -0.0172 0.103 Uiso 1 1 calc R . .
C44 C 0.2504(4) 0.3483(4) 0.1272(3) 0.0871(12) Uani 1 1 d . . .
H44 H 0.2867 0.4096 0.1138 0.105 Uiso 1 1 calc R . .
C45 C 0.2369(3) 0.3743(3) 0.2247(3) 0.0707(10) Uani 1 1 d . . .
H45 H 0.2638 0.4530 0.2765 0.085 Uiso 1 1 calc R . .
F4 F 0.1214(3) 0.0326(2) -0.0044(2) 0.1241(10) Uani 1 1 d . . .
B5 B -0.0068(3) 0.3797(2) 0.5261(2) 0.0382(7) Uani 1 1 d . . .
O5 O -0.00701(16) 0.29319(15) 0.55616(14) 0.0455(5) Uani 1 1 d . . .
C5 C 0.0627(3) 0.2288(3) 0.5325(2) 0.0526(7) Uani 1 1 d . . .
H5A H 0.1400 0.2830 0.5471 0.063 Uiso 1 1 calc R . .
H5B H 0.0258 0.1705 0.4552 0.063 Uiso 1 1 calc R . .
C50 C 0.0747(3) 0.1676(2) 0.6021(2) 0.0519(7) Uani 1 1 d . . .
C51 C -0.0083(4) 0.1342(3) 0.6415(3) 0.0725(10) Uani 1 1 d . . .
H51 H -0.0744 0.1499 0.6268 0.087 Uiso 1 1 calc R . .
C52 C 0.0088(4) 0.0770(3) 0.7031(3) 0.0824(11) Uani 1 1 d . . .
C53 C 0.1001(4) 0.0495(3) 0.7264(3) 0.0855(12) Uani 1 1 d . . .
H53 H 0.1074 0.0104 0.7682 0.103 Uiso 1 1 calc R . .
C54 C 0.1816(4) 0.0809(4) 0.6867(4) 0.1043(15) Uani 1 1 d . . .
H54 H 0.2468 0.0638 0.7018 0.125 Uiso 1 1 calc R . .
C55 C 0.1684(3) 0.1383(3) 0.6234(4) 0.0854(11) Uani 1 1 d . . .
H55 H 0.2239 0.1573 0.5950 0.102 Uiso 1 1 calc R . .
F5 F -0.0777(3) 0.0403(3) 0.7380(3) 0.1528(13) Uani 1 1 d . . .
B6 B 0.0475(3) 0.5362(2) 0.6393(2) 0.0368(6) Uani 1 1 d . . .
O6 O 0.09381(16) 0.56493(15) 0.74882(13) 0.0448(5) Uani 1 1 d . . .
C6 C 0.0297(3) 0.5121(3) 0.7990(2) 0.0642(9) Uani 1 1 d . . .
H6A H 0.0326 0.4365 0.7853 0.077 Uiso 1 1 calc R . .
H6B H -0.0520 0.4983 0.7682 0.077 Uiso 1 1 calc R . .
C60 C 0.0841(3) 0.5945(3) 0.9204(2) 0.0538(7) Uani 1 1 d . . .
C61 C 0.1369(3) 0.5645(3) 0.9955(2) 0.0653(9) Uani 1 1 d . . .
H61 H 0.1415 0.4919 0.9728 0.078 Uiso 1 1 calc R . .
C62 C 0.1834(3) 0.6453(4) 1.1064(3) 0.0732(10) Uani 1 1 d . . .
C63 C 0.1774(4) 0.7511(4) 1.1423(3) 0.0906(12) Uani 1 1 d . . .
H63 H 0.2082 0.8029 1.2173 0.109 Uiso 1 1 calc R . .
C64 C 0.1265(5) 0.7805(4) 1.0683(3) 0.1028(14) Uani 1 1 d . . .
H64 H 0.1225 0.8534 1.0917 0.123 Uiso 1 1 calc R . .
C65 C 0.0801(4) 0.7025(4) 0.9575(3) 0.0817(11) Uani 1 1 d . . .
H65 H 0.0453 0.7239 0.9068 0.098 Uiso 1 1 calc R . .
F6 F 0.2363(3) 0.6163(3) 1.1800(2) 0.1331(10) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.379(3) . ?
B1 B4 1.755(4) . ?
B1 B2 1.833(4) . ?
B1 B3 1.857(4) . ?
B1 B5 1.903(4) . ?
B1 B6 1.907(4) . ?
O1 C1 1.431(3) . ?
C1 C10 1.492(4) . ?
C10 C11 1.362(5) . ?
C10 C15 1.371(5) . ?
C11 C12 1.355(8) . ?
C12 F1 1.308(6) . ?
C12 C13 1.330(11) . ?
C13 C14 1.389(11) . ?
C14 C15 1.397(7) . ?
B2 O2 1.381(3) . ?
B2 B6 1.764(4) . ?
B2 B5 1.868(4) 2_566 ?
B2 B3 1.871(4) . ?
B2 B4 1.884(4) 2_566 ?
O2 C2 1.428(3) . ?
C2 C20 1.499(4) . ?
C20 C25 1.350(5) . ?
C20 C21 1.376(4) . ?
C21 C22 1.397(6) . ?
C22 C23 1.320(6) . ?
C22 F2 1.333(5) . ?
C23 C24 1.322(7) . ?
C24 C25 1.384(5) . ?
B3 O3 1.391(3) . ?
B3 B5 1.755(4) 2_566 ?
B3 B6 1.815(4) 2_566 ?
B3 B4 1.864(4) . ?
O3 C3 1.425(3) . ?
C3 C30 1.502(4) . ?
C30 C35 1.365(5) . ?
C30 C31 1.369(5) . ?
C31 C32 1.387(6) . ?
C32 F3 1.355(6) . ?
C32 C33 1.361(8) . ?
C33 C34 1.323(7) . ?
C34 C35 1.388(6) . ?
B4 O4 1.401(3) . ?
B4 B5 1.845(4) . ?
B4 B6 1.848(4) 2_566 ?
B4 B2 1.884(4) 2_566 ?
O4 C4 1.438(3) . ?
C4 C40 1.492(4) . ?
C40 C45 1.376(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.335(5) . ?
C42 F4 1.352(4) . ?
C43 C44 1.379(5) . ?
C44 C45 1.374(5) . ?
B5 O5 1.371(3) . ?
B5 B3 1.755(4) 2_566 ?
B5 B2 1.868(4) 2_566 ?
B5 B6 1.895(4) . ?
O5 C5 1.435(3) . ?
C5 C50 1.504(4) . ?
C50 C51 1.373(4) . ?
C50 C55 1.375(5) . ?
C51 C52 1.375(5) . ?
C52 C53 1.335(6) . ?
C52 F5 1.376(4) . ?
C53 C54 1.355(6) . ?
C54 C55 1.390(6) . ?
B6 O6 1.377(3) . ?
B6 B3 1.815(4) 2_566 ?
B6 B4 1.848(4) 2_566 ?
O6 C6 1.426(3) . ?
C6 C60 1.499(4) . ?
C60 C65 1.367(5) . ?
C60 C61 1.367(4) . ?
C61 C62 1.386(5) . ?
C62 F6 1.342(4) . ?
C62 C63 1.351(6) . ?
C63 C64 1.340(6) . ?
C64 C65 1.377(5) . ?
