#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100283.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_8100283
loop_
_publ_author_name
'Bekaert, A.'
'Barberan, O.'
'Kaloun, E. B.'
'Rabhi, C.'
'Danan, A.'
'Brion, J. D.'
'Lemoine, P.'
'Viossat, B.'
_publ_section_title
;
Crystal structure of tetrakis(N,N-dimethylacetamide-O)borane tris
(dibromoiodide), {B[CH₃CON(CH₃)₂)]₄}(Br₂I)₃
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              123
_journal_page_last               124
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'B[(CH3)2 N(CCH3)O]4 (Br2 I)3'
_chemical_formula_sum            'C16 H36 B Br6 I3 N4 O4'
_chemical_formula_weight         1219.46
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.032(1)
_cell_length_b                   13.032(1)
_cell_length_c                   21.119(1)
_cell_measurement_temperature    180(2)
_cell_volume                     3586.6(4)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_meas      2.24(2)
_cod_original_sg_symbol_H-M      'P42/m b c'
_cod_original_formula_sum        'C16 H36 B1 Br6 I3 N4 O4'
_cod_database_code               8100283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'-x+1/2, y+1/2, z'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'x-1/2, -y-1/2, -z'
'-y-1/2, -x-1/2, -z-1/2'
'-x-1/2, y-1/2, -z'
'y-1/2, x-1/2, -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
B B 0.5000 0.5000 0.2500 0.025(4) Uani 1 4 d S . .
O1 O 0.4504(4) 0.5800(3) 0.2888(2) 0.0334(10) Uani 1 16 d . . .
C1 C 0.3802(5) 0.5688(5) 0.3317(3) 0.0336(14) Uani 1 16 d . . .
N3 N 0.3540(5) 0.6522(4) 0.3615(3) 0.0388(14) Uani 1 16 d . . .
C4 C 0.2744(6) 0.6553(6) 0.4100(4) 0.0470(19) Uani 1 16 d . . .
H41 H 0.2676 0.7241 0.4257 0.089(13) Uiso 1 16 calc R . .
H42 H 0.2929 0.6105 0.4443 0.089(13) Uiso 1 16 calc R . .
H43 H 0.2104 0.6334 0.3921 0.089(13) Uiso 1 16 calc R . .
C2 C 0.3316(6) 0.4685(6) 0.3451(4) 0.0421(17) Uani 1 16 d . . .
H21 H 0.3614 0.4169 0.3184 0.089(13) Uiso 1 16 calc R . .
H22 H 0.2593 0.4729 0.3370 0.089(13) Uiso 1 16 calc R . .
H23 H 0.3427 0.4507 0.3887 0.089(13) Uiso 1 16 calc R . .
C5 C 0.39903(5) 0.75195(5) 0.3456(4) 0.049(2) Uani 1 16 d . . .
H51 H 0.3702 0.8039 0.3724 0.089(13) Uiso 1 16 calc R . .
H52 H 0.3844 0.7680 0.3021 0.089(13) Uiso 1 16 calc R . .
H53 H 0.4720 0.7493 0.3517 0.089(13) Uiso 1 16 calc R . .
I1 I 0.50000(5) 1.00000(5) 0.2500(4) 0.0542(5) Uani 1 4 d SR . .
I2 I 0.50000(5) 0.50000(5) 0.5000(4) 0.0389(4) Uani 1 4 d SR . .
I3 I 0.00000(5) 0.50000(5) 0.5000(4) 0.0393(4) Uani 1 4 d SR . .
Br1 Br 0.34905(5) 1.15095(5) 0.2500(4) 0.0496(4) Uani 1 8 d SR . .
Br2 Br 0.45229(5) 0.28899(5) 0.5000(4) 0.0366(4) Uani 1 8 d SR . .
Br3 Br -0.18882(5) 0.58687(5) 0.5000(4) 0.0391(4) Uani 1 8 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
B O1 1.476(5) 12_656 ?
B O1 1.476(5) . ?
B O1 1.476(5) 10_566 ?
B O1 1.476(5) 3_665 ?
O1 C1 1.295(9) . ?
C1 N3 1.302(9) . ?
C1 C2 1.480(10) . ?
N3 C4 1.458(10) . ?
N3 C5 1.465(6) . ?
I1 Br1 2.7820(12) 3_675 ?
I1 Br1 2.7820 . ?
I2 Br2 2.8193(12) 9_666 ?
I2 Br2 2.8193 . ?
I3 Br3 2.7087(12) 9_566 ?
I3 Br3 2.7087 . ?
