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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100745.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_8100745
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-dimethylformamide-O)borane bis(tribromide) 
bromide, {B[(CH₃)₂NCHO]₄}(Br₃)₂Br
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_page_last               509
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C12 H28 B Br7 N4 O4'
_chemical_formula_structural     'B[(CH3)2 NCHO]4 (Br3)2 Br'
_chemical_formula_sum            'C12 H28 B Br7 N4 O4'
_chemical_formula_weight         862.56
_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                99.94(1)
_cell_angle_beta                 99.42(1)
_cell_angle_gamma                104.42(1)
_cell_formula_units_Z            2
_cell_length_a                   8.464(1)
_cell_length_b                   9.542(1)
_cell_length_c                   18.466(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1388.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      2.08(2)
_cod_database_code               8100745
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
Br1 Br 1.31450(16) 0.21753(14) 0.21992(6) 0.0737(4) Uani 1 2 d . . .
Br2 Br 1.33067(11) 0.00397(12) 0.11470(5) 0.0571(4) Uani 1 2 d . . .
Br3 Br 1.35673(13) -0.20224(13) 0.01752(6) 0.0667(4) Uani 1 2 d . . .
Br4 Br 0.75701(18) 0.52330(15) 0.64015(8) 0.0861(5) Uani 1 2 d . . .
Br5 Br 0.77681(13) 0.31936(13) 0.54164(6) 0.0673(4) Uani 1 2 d . . .
Br6 Br 0.80942(16) 0.10843(14) 0.43606(7) 0.0786(4) Uani 1 2 d . . .
Br7 Br 0.83779(12) -0.42172(13) 0.15763(6) 0.0627(4) Uani 1 2 d . . .
B1 B 0.4833(11) -0.2406(10) 0.2481(5) 0.041(2) Uani 1 2 d . . .
O1 O 0.5969(7) -0.1118(6) 0.2307(3) 0.0448(13) Uani 1 2 d . . .
N1 N 0.7727(8) -0.0082(8) 0.1635(4) 0.0466(16) Uani 1 2 d . . .
C11 C 0.6763(9) -0.1236(9) 0.1769(4) 0.0407(18) Uani 1 2 d . . .
H11 H 0.6636 -0.2169 0.1474 0.194(17) Uiso 1 2 calc R . .
C12 C 0.7971(15) 0.1401(11) 0.2049(7) 0.075(3) Uani 1 2 d . . .
H121 H 0.8712 0.2090 0.1846 0.194(17) Uiso 1 2 calc R . .
H122 H 0.8448 0.1488 0.2569 0.194(17) Uiso 1 2 calc R . .
H123 H 0.6915 0.1617 0.2007 0.194(17) Uiso 1 2 calc R . .
C13 C 0.8599(14) -0.0290(12) 0.1017(6) 0.069(3) Uani 1 2 d . . .
H131 H 0.9244 0.0659 0.0971 0.194(17) Uiso 1 2 calc R . .
H132 H 0.7795 -0.0775 0.0555 0.194(17) Uiso 1 2 calc R . .
H133 H 0.9328 -0.0890 0.1122 0.194(17) Uiso 1 2 calc R . .
O2 O 0.3457(7) -0.1946(6) 0.2710(3) 0.0426(13) Uani 1 2 d . . .
N2 N 0.2587(9) -0.0329(8) 0.3475(4) 0.0479(17) Uani 1 2 d . . .
C21 C 0.3771(11) -0.0777(10) 0.3260(5) 0.049(2) Uani 1 2 d . . .
H21 H 0.4873 -0.0265 0.3496 0.194(17) Uiso 1 2 calc R . .
C22 C 0.2954(16) 0.0977(13) 0.4079(6) 0.079(3) Uani 1 2 d . . .
H221 H 0.1929 0.1166 0.4162 0.194(17) Uiso 1 2 calc R . .
H222 H 0.3630 0.1817 0.3942 0.194(17) Uiso 1 2 calc R . .
H223 H 0.3547 0.0813 0.4531 0.194(17) Uiso 1 2 calc R . .
C23 C 0.0866(12) -0.1038(14) 0.3121(7) 0.079(3) Uani 1 2 d . . .
H231 H 0.0178 -0.0528 0.3360 0.194(17) Uiso 1 2 calc R . .
H232 H 0.0575 -0.2052 0.3168 0.194(17) Uiso 1 2 calc R . .
H233 H 0.0690 -0.1007 0.2598 0.194(17) Uiso 1 2 calc R . .
O3 O 0.5760(7) -0.2828(6) 0.3109(3) 0.0456(13) Uani 1 2 d . . .
N3 N 0.7054(8) -0.4330(8) 0.3612(4) 0.0457(16) Uani 1 2 d . . .
C31 C 0.6292(9) -0.3986(9) 0.3043(4) 0.0404(18) Uani 1 2 d . . .
H31 H 0.6116 -0.4589 0.2568 0.194(17) Uiso 1 2 calc R . .
C32 C 0.7348(16) -0.3430(14) 0.4368(5) 0.080(3) Uani 1 2 d . . .
H321 H 0.7949 -0.3846 0.4720 0.194(17) Uiso 1 2 calc R . .
H322 H 0.6296 -0.3412 0.4496 0.194(17) Uiso 1 2 calc R . .
H323 H 0.7991 -0.2436 0.4388 0.194(17) Uiso 1 2 calc R . .
C33 C 0.7614(15) -0.5655(13) 0.3505(6) 0.078(3) Uani 1 2 d . . .
H331 H 0.8186 -0.5746 0.3981 0.194(17) Uiso 1 2 calc R . .
H332 H 0.8360 -0.5585 0.3165 0.194(17) Uiso 1 2 calc R . .
H333 H 0.6666 -0.6511 0.3299 0.194(17) Uiso 1 2 calc R . .
O4 O 0.4245(6) -0.3635(6) 0.1820(3) 0.0420(13) Uani 1 2 d . . .
N4 N 0.2418(8) -0.5457(7) 0.0936(4) 0.0406(15) Uani 1 2 d . . .
C41 C 0.2698(9) -0.4384(9) 0.1507(4) 0.0393(18) Uani 1 2 d . . .
H41 H 0.1820 -0.4145 0.1694 0.194(17) Uiso 1 2 calc R . .
C42 C 0.0699(10) -0.6367(11) 0.0552(6) 0.067(3) Uani 1 2 d . . .
H421 H 0.0745 -0.7112 0.0140 0.194(17) Uiso 1 2 calc R . .
H422 H 0.0077 -0.5742 0.0365 0.194(17) Uiso 1 2 calc R . .
H423 H 0.0162 -0.6837 0.0903 0.194(17) Uiso 1 2 calc R . .
C43 C 0.3727(11) -0.5876(11) 0.0607(5) 0.057(2) Uani 1 2 d . . .
H431 H 0.3233 -0.6707 0.0187 0.194(17) Uiso 1 2 calc R . .
H432 H 0.4463 -0.6142 0.0978 0.194(17) Uiso 1 2 calc R . .
H433 H 0.4348 -0.5054 0.0438 0.194(17) Uiso 1 2 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
Br1 Br2 2.6087(16) . ?
Br2 Br3 2.5035(15) . ?
Br4 Br5 2.4828(18) . ?
Br5 Br6 2.6508(17) . ?
B1 O4 1.459(11) . ?
B1 O2 1.442(10) . ?
B1 O3 1.463(11) . ?
B1 O1 1.480(10) . ?
O1 C11 1.293(9) . ?
N1 C11 1.285(10) . ?
N1 C12 1.435(12) . ?
N1 C13 1.469(12) . ?
O2 C21 1.311(11) . ?
N2 C21 1.277(11) . ?
N2 C23 1.432(13) . ?
N2 C22 1.452(13) . ?
O3 C31 1.288(9) . ?
N3 C31 1.277(10) . ?
N3 C32 1.454(12) . ?
N3 C33 1.451(12) . ?
O4 C41 1.305(9) . ?
N4 C41 1.280(10) . ?
N4 C43 1.454(10) . ?
N4 C42 1.481(10) . ?
