#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061712.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_4061712
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050572y
_journal_year                    2005
_chemical_formula_moiety         tBu3B
_chemical_formula_sum            'C12 H27 B'
_chemical_formula_weight         182.15
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.5187(8)
_cell_length_b                   8.5187(8)
_cell_length_c                   10.819(2)
_cell_measurement_temperature    210(2)
_cell_volume                     679.93(15)
_diffrn_ambient_temperature      210(2)
_exptl_crystal_density_diffrn    0.890
_cod_database_code               4061712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
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 0.6667 0.3333 0.2500 0.0457(14) Uani 1 6 d S . .
C1 C 0.4589(4) 0.2901(4) 0.2500 0.0655(12) Uani 1 2 d S . .
C2 C 0.3625(5) 0.1766(5) 0.1344(4) 0.1186(17) Uani 1 1 d . . .
H2A H 0.4213 0.2461 0.0607 0.178 Uiso 1 1 calc R . .
H2B H 0.2365 0.1461 0.1350 0.178 Uiso 1 1 calc R . .
H2C H 0.3691 0.0662 0.1348 0.178 Uiso 1 1 calc R . .
C3 C 0.4153(6) 0.4459(6) 0.2500 0.119(2) Uani 1 2 d S . .
H3A H 0.4699 0.5216 0.3210 0.179 Uiso 1 1 d R . .
H3B H 0.2864 0.3962 0.2500 0.179 Uiso 1 2 d SR . .
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 C1 1.618(3) 8_666 ?
B1 C1 1.618(3) . ?
B1 C1 1.618(3) 3_655 ?
C1 C2 1.543(4) . ?
C1 C2 1.543(4) 10_556 ?
C1 C3 1.546(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9595 . ?
