#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020283.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_4020283
loop_
_publ_author_name
'Russell J. Pearson'
'Kathryn M. Evans'
'Alexandra M. Z. Slawin'
'Douglas Philp'
'Nicholas J. Westwood'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5055
_journal_page_last               5061
_journal_paper_doi               10.1021/jo0503106
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Br2 N2'
_chemical_formula_sum            'C10 H8 Br2 N2'
_chemical_formula_weight         316.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.390(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.882(5)
_cell_length_b                   6.7351(16)
_cell_length_c                   13.747(4)
_cell_measurement_temperature    93(2)
_cell_volume                     2072.5(9)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    2.025
_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      'C 2/c'
_cod_database_code               4020283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1A C 0.02216(11) 0.7284(4) 0.3971(2) 0.0116(6) Uani 1 1 d . . .
N1 N 0.08165(9) 0.7721(3) 0.44012(17) 0.0111(5) Uani 1 1 d . . .
C2 C 0.11921(11) 0.6194(4) 0.4661(2) 0.0108(6) Uani 1 1 d . . .
C3 C 0.09886(10) 0.4186(4) 0.45214(19) 0.0104(6) Uani 1 1 d . . .
N4 N 0.04174(9) 0.3743(3) 0.40831(17) 0.0116(5) Uani 1 1 d . . .
C4A C 0.00240(11) 0.5285(4) 0.37894(19) 0.0110(6) Uani 1 1 d . . .
C5 C -0.05940(10) 0.4892(4) 0.32923(19) 0.0136(6) Uani 1 1 d . . .
H5A H -0.0733 0.3564 0.3153 0.016 Uiso 1 1 calc R . .
C6 C -0.09893(11) 0.6451(4) 0.3014(2) 0.0152(6) Uani 1 1 d . . .
H6A H -0.1403 0.6191 0.2679 0.018 Uiso 1 1 calc R . .
C7 C -0.07898(12) 0.8437(4) 0.3220(2) 0.0166(6) Uani 1 1 d . . .
H7A H -0.1072 0.9491 0.3031 0.020 Uiso 1 1 calc R . .
C8 C -0.01925(11) 0.8857(4) 0.3689(2) 0.0151(6) Uani 1 1 d . . .
H8A H -0.0061 1.0193 0.3823 0.018 Uiso 1 1 calc R . .
C9 C 0.18417(11) 0.6717(4) 0.5054(2) 0.0125(6) Uani 1 1 d . . .
H9A H 0.1905 0.7910 0.4684 0.015 Uiso 1 1 calc R . .
H9B H 0.2072 0.5612 0.4903 0.015 Uiso 1 1 calc R . .
Br9 Br 0.213784(12) 0.72356(6) 0.65464(2) 0.03014(12) Uani 1 1 d . . .
C10 C 0.14119(12) 0.2475(4) 0.4870(2) 0.0135(6) Uani 1 1 d . . .
H10A H 0.1192 0.1279 0.4954 0.016 Uiso 1 1 calc R . .
H10B H 0.1721 0.2785 0.5550 0.016 Uiso 1 1 calc R . .
Br10 Br 0.179570(11) 0.19546(4) 0.38335(2) 0.01424(10) Uani 1 1 d . . .
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
C1A N1 1.367(3) . ?
C1A C8 1.408(4) . ?
C1A C4A 1.419(4) . ?
N1 C2 1.329(3) . ?
C2 C3 1.427(4) . ?
C2 C9 1.496(3) . ?
C3 N4 1.319(3) . ?
C3 C10 1.497(4) . ?
N4 C4A 1.364(3) . ?
C4A C5 1.419(3) . ?
C5 C6 1.374(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.415(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 Br9 1.955(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 Br10 1.976(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17425
