#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/27/4062758.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_4062758
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049618y
_journal_year                    2004
_chemical_formula_sum            'C6 H14 B Br2 N O2'
_chemical_formula_weight         302.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3070(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8260(4)
_cell_length_b                   6.9220(3)
_cell_length_c                   11.6390(5)
_cell_measurement_temperature    110(2)
_cell_volume                     1063.46(7)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.891
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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 0.7918(3) 0.0396(5) 0.3164(3) 0.0183(7) Uani 1 1 d . . .
N N 0.8113(2) 0.2627(4) 0.3538(2) 0.0180(6) Uani 1 1 d . . .
Br1 Br 0.79494(3) -0.11747(5) 0.46388(3) 0.02191(12) Uani 1 1 d . . .
Br2 Br 0.90243(3) -0.05601(5) 0.24802(3) 0.02363(12) Uani 1 1 d . . .
O1 O 0.63941(19) 0.1308(3) 0.1396(2) 0.0250(6) Uani 1 1 d . . .
O2 O 0.65147(18) -0.1759(3) 0.2045(2) 0.0232(5) Uani 1 1 d . . .
C1 C 0.9102(3) 0.2919(5) 0.4528(3) 0.0242(7) Uani 1 1 d . . .
H1A H 0.9184 0.4291 0.4743 0.036 Uiso 1 1 calc R . .
H1B H 0.9667 0.2493 0.4245 0.036 Uiso 1 1 calc R . .
H1C H 0.9093 0.2162 0.5236 0.036 Uiso 1 1 calc R . .
C2 C 0.7277(3) 0.3379(5) 0.3995(3) 0.0234(7) Uani 1 1 d . . .
H2A H 0.7401 0.4744 0.4213 0.035 Uiso 1 1 calc R . .
H2B H 0.7258 0.2636 0.4704 0.035 Uiso 1 1 calc R . .
H2C H 0.6628 0.3247 0.3365 0.035 Uiso 1 1 calc R . .
C3 C 0.8164(3) 0.3902(5) 0.2509(3) 0.0217(7) Uani 1 1 d . . .
H3A H 0.7539 0.3764 0.1842 0.033 Uiso 1 1 calc R . .
H3B H 0.8744 0.3521 0.2240 0.033 Uiso 1 1 calc R . .
H3C H 0.8243 0.5251 0.2776 0.033 Uiso 1 1 calc R . .
C4 C 0.6857(3) 0.0083(5) 0.2103(3) 0.0191(7) Uani 1 1 d . . .
C5 C 0.5581(3) -0.2194(5) 0.1092(3) 0.0250(7) Uani 1 1 d . . .
H5A H 0.5722 -0.2347 0.0311 0.030 Uiso 1 1 calc R . .
H5B H 0.5084 -0.1135 0.1016 0.030 Uiso 1 1 calc R . .
C6 C 0.5172(3) -0.4041(5) 0.1438(3) 0.0271(8) Uani 1 1 d . . .
H6A H 0.5666 -0.5079 0.1498 0.041 Uiso 1 1 calc R . .
H6B H 0.4537 -0.4376 0.0825 0.041 Uiso 1 1 calc R . .
H6C H 0.5045 -0.3874 0.2217 0.041 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
B N 1.605(4) . ?
B C4 1.626(5) . ?
B Br1 2.021(4) . ?
B Br2 2.034(4) . ?
N C2 1.501(4) . ?
N C3 1.507(4) . ?
N C1 1.517(4) . ?
O1 C4 1.222(4) . ?
O2 C4 1.355(4) . ?
O2 C5 1.462(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.501(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153530
