#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100893.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_4100893
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            'C24 H60 B12 O12'
_chemical_formula_weight         670.44
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.8079(12)
_cell_length_b                   16.8079(12)
_cell_length_c                   11.5301(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2820.9(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.184
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100893
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
B1A B 0.95382(11) 0.02663(10) 0.87986(13) 0.0146(3) Uani 1 1 d . . .
O1A O 0.91679(7) 0.04850(7) 0.78522(8) 0.0170(2) Uani 1 1 d . . .
C1A C 0.97236(12) 0.12302(13) 0.70882(15) 0.0316(4) Uani 1 1 d . . .
H1A1 H 1.0192 0.1121 0.6718 0.038 Uiso 1 1 calc R . .
H1A2 H 1.0047 0.1808 0.7538 0.038 Uiso 1 1 calc R . .
C2A C 0.91546(15) 0.13215(15) 0.61891(19) 0.0463(5) Uani 1 1 d . . .
H2A1 H 0.8845 0.0754 0.5734 0.069 Uiso 1 1 calc R . .
H2A2 H 0.9545 0.1837 0.5678 0.069 Uiso 1 1 calc R . .
H2A3 H 0.8695 0.1435 0.6556 0.069 Uiso 1 1 calc R . .
B2A B 0.93324(10) 0.05030(10) 1.03224(13) 0.0148(3) Uani 1 1 d . . .
O2A O 0.87909(7) 0.08842(7) 1.05900(8) 0.0168(2) Uani 1 1 d . . .
C3A C 0.80826(10) 0.08093(11) 0.98162(13) 0.0212(3) Uani 1 1 d . . .
H3A1 H 0.7778 0.0200 0.9436 0.025 Uiso 1 1 calc R . .
H3A2 H 0.8355 0.1287 0.9207 0.025 Uiso 1 1 calc R . .
C4A C 0.73931(11) 0.09312(12) 1.05092(14) 0.0254(3) Uani 1 1 d . . .
H4A1 H 0.7106 0.0439 1.1086 0.038 Uiso 1 1 calc R . .
H4A2 H 0.6920 0.0907 0.9989 0.038 Uiso 1 1 calc R . .
H4A3 H 0.7704 0.1527 1.0904 0.038 Uiso 1 1 calc R . .
B1B B 0.64820(10) 0.22354(10) 0.32758(13) 0.0150(3) Uani 1 1 d . . .
O1B O 0.63397(7) 0.13661(7) 0.30247(9) 0.0181(2) Uani 1 1 d . . .
C1B C 0.57541(12) 0.05764(11) 0.37194(16) 0.0293(4) Uani 1 1 d . . .
H1B1 H 0.5103 0.0389 0.3576 0.035 Uiso 1 1 calc R . .
H1B2 H 0.5886 0.0731 0.4552 0.035 Uiso 1 1 calc R . .
C2B C 0.59139(15) -0.01890(12) 0.34226(18) 0.0372(4) Uani 1 1 d . . .
H2B1 H 0.5740 -0.0370 0.2613 0.056 Uiso 1 1 calc R . .
H2B2 H 0.5542 -0.0714 0.3931 0.056 Uiso 1 1 calc R . .
H2B3 H 0.6566 0.0010 0.3528 0.056 Uiso 1 1 calc R . .
B2B B 0.72110(10) 0.31698(10) 0.24058(13) 0.0148(3) Uani 1 1 d . . .
O2B O 0.76544(7) 0.30512(7) 0.14613(9) 0.0175(2) Uani 1 1 d . . .
C3B C 0.82255(14) 0.37988(12) 0.07072(16) 0.0365(4) Uani 1 1 d . . .
H3B1 H 0.8643 0.4342 0.1178 0.044 Uiso 1 1 calc R . .
H3B2 H 0.7836 0.3962 0.0235 0.044 Uiso 1 1 calc R . .
C4B C 0.87647(19) 0.35656(19) -0.0056(2) 0.0609(7) Uani 1 1 d . . .
H4B1 H 0.9124 0.3369 0.0409 0.091 Uiso 1 1 calc R . .
H4B2 H 0.9181 0.4105 -0.0517 0.091 Uiso 1 1 calc R . .
H4B3 H 0.8353 0.3066 -0.0574 0.091 Uiso 1 1 calc R . .
B3B B 0.55660(11) 0.24185(10) 0.39204(13) 0.0152(3) Uani 1 1 d . . .
O3B O 0.46969(7) 0.16892(7) 0.41662(9) 0.0188(2) Uani 1 1 d . . .
C5B C 0.38900(10) 0.15404(11) 0.35470(14) 0.0232(3) Uani 1 1 d . . .
H5B1 H 0.4075 0.1941 0.2854 0.028 Uiso 1 1 calc R . .
H5B2 H 0.3516 0.1704 0.4050 0.028 Uiso 1 1 calc R . .
C6B C 0.33321(14) 0.05620(13) 0.3184(2) 0.0426(5) Uani 1 1 d . . .
H6B1 H 0.3681 0.0419 0.2624 0.064 Uiso 1 1 calc R . .
H6B2 H 0.2760 0.0460 0.2826 0.064 Uiso 1 1 calc R . .
H6B3 H 0.3189 0.0164 0.3865 0.064 Uiso 1 1 calc R . .
B4B B 0.64966(11) 0.26264(11) 0.47957(13) 0.0159(3) Uani 1 1 d . . .
O4B O 0.63568(7) 0.20757(7) 0.57612(9) 0.0196(2) Uani 1 1 d . . .
C7B C 0.71051(12) 0.21326(12) 0.64235(15) 0.0285(4) Uani 1 1 d . . .
H7B1 H 0.7600 0.2782 0.6487 0.034 Uiso 1 1 calc R . .
H7B2 H 0.7358 0.1783 0.6031 0.034 Uiso 1 1 calc R . .
C8B C 0.67708(16) 0.17471(19) 0.75974(18) 0.0522(6) Uani 1 1 d . . .
H8B1 H 0.6602 0.2146 0.8022 0.078 Uiso 1 1 calc R . .
H8B2 H 0.7258 0.1710 0.8018 0.078 Uiso 1 1 calc R . .
H8B3 H 0.6232 0.1131 0.7527 0.078 Uiso 1 1 calc R . .
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
B1A O1A 1.3936(18) . ?
B1A B2A 1.744(2) 6_547 ?
B1A B1A 1.858(3) 3_765 ?
B1A B1A 1.858(3) 2_645 ?
B1A B2A 1.871(2) 5_667 ?
B1A B2A 1.872(2) . ?
O1A C1A 1.4309(18) . ?
C1A C2A 1.470(2) . ?
B2A O2A 1.3845(18) . ?
B2A B1A 1.744(2) 5_667 ?
B2A B2A 1.8643(19) 6_547 ?
B2A B2A 1.8643(19) 5_667 ?
B2A B1A 1.871(2) 6_547 ?
O2A C3A 1.4420(17) . ?
C3A C4A 1.504(2) . ?
B1B O1B 1.3879(18) . ?
B1B B2B 1.746(2) . ?
B1B B2B 1.861(2) 3_665 ?
B1B B3B 1.867(2) 2_655 ?
B1B B4B 1.867(2) . ?
B1B B3B 1.868(2) . ?
O1B C1B 1.4373(18) . ?
C1B C2B 1.480(2) . ?
B2B O2B 1.3891(18) . ?
B2B B3B 1.861(2) 2_655 ?
B2B B1B 1.861(2) 2_655 ?
B2B B2B 1.869(3) 3_665 ?
B2B B2B 1.869(3) 2_655 ?
O2B C3B 1.4318(19) . ?
C3B C4B 1.451(3) . ?
B3B O3B 1.3879(18) . ?
B3B B4B 1.744(2) . ?
B3B B2B 1.861(2) 3_665 ?
B3B B1B 1.867(2) 3_665 ?
B3B B4B 1.875(2) 3_665 ?
O3B C5B 1.4396(18) . ?
C5B C6B 1.489(2) . ?
B4B O4B 1.3907(18) . ?
B4B B4B 1.860(3) 3_665 ?
B4B B4B 1.860(3) 2_655 ?
B4B B3B 1.875(2) 2_655 ?
O4B C7B 1.4331(18) . ?
C7B C8B 1.484(3) . ?
