#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101796
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The perils of Cc revisited
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               322
_journal_paper_doi               10.1107/S010876819601381X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C13 H10 N2 Br2 '
_chemical_formula_sum            'C13 H10 Br2 N2'
_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'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 104.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.972(3)
_cell_length_b                   10.537(2)
_cell_length_c                   9.567(2)
_cell_volume                     1268.3(5)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_VAWNAI01
_cod_depositor_comments
;

  Added moiety chemical formula from Marsh (1997) paper. The summary
  chemical formula is calculated from moiety formula using 'AdHocParser'
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Removing 13 atoms which were symmetric equivalents of the atoms from
  the asymmetric unit.

  Andrius Merkys
  2013-11-06
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2101796
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,-y,-1/2+z
-1/2-x,-1/2-y,-z
-1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Br1 .1360 .4247 .4102 Br
C1 .0620 .1754 .2859 C
C2 .1050 .2281 .1647 C
C3 -.0306 .2679 .4494 C
C4 .0791 .2516 .4248 C
C5 .0926 .0310 .3191 C
C6 .0 -.0391 .25 C
C7 .2187 .2287 .1757 C
N1 .3081 .2257 .1868 N
H1 -.0452 .3036 .5397 H
H2 .1286 .2024 .5012 H
H3 .1096 .0182 .4162 H
H4 .1655 .0055 .2951 H
H5 -.0178 -.0920 .3151 H
loop_
_atom_type_symbol
C
H
Br
N
