#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100075.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_4100075
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0444637
_journal_year                    2005
_chemical_formula_sum            'C12 H14 Br N O2'
_chemical_formula_weight         284.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.345(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7697(17)
_cell_length_b                   5.6329(13)
_cell_length_c                   13.560(3)
_cell_measurement_temperature    100(2)
_cell_volume                     583.8(2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.32922(4) 0.33004(9) 0.55722(3) 0.02241(12) Uani 1 1 d . . .
C1 C -0.2250(5) 0.3703(8) 0.4413(3) 0.0154(9) Uani 1 1 d . . .
C2 C -0.1211(5) 0.1873(7) 0.4159(3) 0.0177(8) Uani 1 1 d . . .
H2 H -0.1053 0.0464 0.4550 0.021 Uiso 1 1 calc R . .
C3 C -0.0407(5) 0.2121(7) 0.3331(3) 0.0173(8) Uani 1 1 d . . .
H3 H 0.0289 0.0866 0.3147 0.021 Uiso 1 1 calc R . .
C4 C -0.0616(5) 0.4201(7) 0.2770(3) 0.0149(8) Uani 1 1 d . . .
C5 C -0.1681(5) 0.6014(7) 0.3041(3) 0.0177(8) Uani 1 1 d . . .
H5 H -0.1846 0.7429 0.2654 0.021 Uiso 1 1 calc R . .
C6 C -0.2496(5) 0.5767(7) 0.3866(3) 0.0184(8) Uani 1 1 d . . .
H6 H -0.3209 0.7002 0.4050 0.022 Uiso 1 1 calc R . .
C7 C 0.1506(5) 0.2896(7) 0.1735(3) 0.0160(9) Uani 1 1 d . . .
H7 H 0.1113 0.1257 0.1871 0.019 Uiso 1 1 calc R . .
C8 C 0.3283(4) 0.3272(12) 0.2439(2) 0.0191(7) Uani 1 1 d . . .
H8A H 0.3727 0.4885 0.2339 0.023 Uiso 1 1 calc R . .
H8B H 0.3127 0.3135 0.3146 0.023 Uiso 1 1 calc R . .
C9 C 0.4602(5) 0.1434(8) 0.2225(3) 0.0203(9) Uani 1 1 d . . .
H9A H 0.4178 -0.0175 0.2354 0.024 Uiso 1 1 calc R . .
H9B H 0.5732 0.1692 0.2681 0.024 Uiso 1 1 calc R . .
C10 C 0.4870(6) 0.1601(9) 0.1143(3) 0.0258(10) Uani 1 1 d . . .
H10A H 0.5713 0.0370 0.1016 0.031 Uiso 1 1 calc R . .
H10B H 0.5365 0.3174 0.1027 0.031 Uiso 1 1 calc R . .
C11 C 0.3126(6) 0.1255(8) 0.0418(3) 0.0227(9) Uani 1 1 d . . .
H11A H 0.3309 0.1526 -0.0278 0.027 Uiso 1 1 calc R . .
H11B H 0.2725 -0.0403 0.0465 0.027 Uiso 1 1 calc R . .
C12 C 0.1739(5) 0.2921(9) 0.0645(3) 0.0211(12) Uani 1 1 d . . .
N1 N 0.0101(4) 0.4492(6) 0.1889(2) 0.0168(7) Uani 1 1 d . . .
O1 O 0.0645(4) 0.6913(5) 0.1792(2) 0.0183(6) Uani 1 1 d . . .
H1 H 0.0199 0.7432 0.1222 0.027 Uiso 1 1 calc R . .
O2 O 0.0874(4) 0.4129(5) 0.0011(2) 0.0230(7) Uani 1 1 d . . .
