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#$Date: 2016-03-21 16:46:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178754 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100894.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_4100894
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           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.473(3)
_cell_length_b                   27.473(3)
_cell_length_c                   9.143(2)
_cell_measurement_temperature    298(2)
_cell_volume                     5976.2(18)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.360
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4100894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.36800(13) 0.71078(13) 1.0174(4) 0.0451(8) Uani 1 1 d . . .
O1 O 0.39534(8) 0.74033(8) 0.8966(2) 0.0541(6) Uani 1 1 d . . .
C1 C 0.37890(12) 0.77450(12) 0.8163(3) 0.0569(8) Uani 1 1 d . . .
H1A H 0.3448 0.7709 0.8582 0.068 Uiso 1 1 calc R . .
H1B H 0.3711 0.7617 0.7156 0.068 Uiso 1 1 calc R . .
C1P C 0.42429(13) 0.83454(12) 0.8204(3) 0.0534(8) Uani 1 1 d . . .
C2P C 0.47855(15) 0.84969(15) 0.7875(4) 0.0729(10) Uani 1 1 d . . .
H2P H 0.4872 0.8220 0.7632 0.087 Uiso 1 1 calc R . .
C3P C 0.52035(17) 0.90453(19) 0.7896(4) 0.0971(13) Uani 1 1 d . . .
H3P H 0.5573 0.9146 0.7684 0.117 Uiso 1 1 calc R . .
C4P C 0.5060(2) 0.94415(17) 0.8240(5) 0.1006(13) Uani 1 1 d . . .
C5P C 0.4534(2) 0.93159(18) 0.8564(4) 0.0967(13) Uani 1 1 d . . .
H5P H 0.4450 0.9595 0.8798 0.116 Uiso 1 1 calc R . .
C6P C 0.41246(16) 0.87605(16) 0.8538(4) 0.0761(10) Uani 1 1 d . . .
H6P H 0.3756 0.8663 0.8754 0.091 Uiso 1 1 calc R . .
F1 F 0.54792(13) 0.99873(10) 0.8258(3) 0.1592(12) Uani 1 1 d . . .
B2 B 0.40121(13) 0.68160(13) 1.1242(3) 0.0457(8) Uani 1 1 d . . .
O2 O 0.45462(7) 0.68947(7) 1.1011(2) 0.0540(6) Uani 1 1 d . . .
C2 C 0.50235(11) 0.74242(12) 1.0783(4) 0.0656(9) Uani 1 1 d . . .
H2A H 0.5096 0.7657 1.1644 0.079 Uiso 1 1 calc R . .
H2B H 0.4961 0.7610 0.9962 0.079 Uiso 1 1 calc R . .
C7P C 0.55119(12) 0.73515(13) 1.0484(3) 0.0573(8) Uani 1 1 d . . .
C8P C 0.58511(15) 0.75882(18) 0.9311(4) 0.0952(13) Uani 1 1 d . . .
H8P H 0.5783 0.7811 0.8674 0.114 Uiso 1 1 calc R . .
C9P C 0.63017(19) 0.7500(3) 0.9051(5) 0.1249(18) Uani 1 1 d . . .
H9P H 0.6535 0.7659 0.8244 0.150 Uiso 1 1 calc R . .
C10P C 0.63887(19) 0.7179(3) 1.0002(7) 0.1159(18) Uani 1 1 d . . .
C11P C 0.60712(19) 0.6947(2) 1.1191(7) 0.1174(16) Uani 1 1 d . . .
H11P H 0.6148 0.6735 1.1845 0.141 Uiso 1 1 calc R . .
C12P C 0.56304(14) 0.70348(15) 1.1398(4) 0.0852(11) Uani 1 1 d . . .
H12P H 0.5399 0.6870 1.2204 0.102 Uiso 1 1 calc R . .
F2 F 0.68318(11) 0.71003(15) 0.9744(5) 0.2049(17) 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 1.354(4) . ?
B1 B2 1.778(5) . ?
B1 B2 1.789(4) 2_665 ?
B1 B2 1.850(5) 15_557 ?
B1 B1 1.914(5) 3_565 ?
B1 B1 1.914(5) 2_665 ?
O1 C1 1.431(3) . ?
C1 C1P 1.490(4) . ?
C1P C2P 1.365(4) . ?
C1P C6P 1.368(4) . ?
C2P C3P 1.363(5) . ?
C3P C4P 1.367(6) . ?
C4P C5P 1.341(6) . ?
C4P F1 1.359(4) . ?
C5P C6P 1.370(5) . ?
B2 O2 1.388(3) . ?
B2 B1 1.789(4) 3_565 ?
B2 B1 1.850(5) 14_457 ?
B2 B2 1.866(4) 14_457 ?
B2 B2 1.867(4) 15_557 ?
O2 C2 1.404(3) . ?
C2 C7P 1.478(4) . ?
C7P C8P 1.354(4) . ?
C7P C12P 1.358(4) . ?
C8P C9P 1.395(6) . ?
C9P C10P 1.343(7) . ?
C10P C11P 1.339(6) . ?
C10P F2 1.359(5) . ?
C11P C12P 1.361(5) . ?
