#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/24/2102404.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_2102404
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C11 H31 B10 P, H Br'
_chemical_formula_sum            'C11 H32 B10 Br P'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   29.0140
_cell_length_b                   24.9450
_cell_length_c                   11.7128
_cell_volume                     8477.189
_cod_data_source_file            bk0142.cif
_cod_data_source_block           QEVSUF
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               2102404
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br -0.07055 -0.05427 0.50023
P1 P -0.18095 -0.12840 0.56675
C1 C -0.17670 -0.13768 0.81213
C2 C -0.15140 -0.07643 0.82783
C3 C -0.19790 -0.15925 0.70250
C4 C -0.22770 -0.08425 0.51285
C5 C -0.16035 -0.18170 0.47130
C6 C -0.24325 -0.04947 0.61453
C7 C -0.20795 -0.04747 0.41993
C8 C -0.26795 -0.11575 0.46900
C9 C -0.11635 -0.20347 0.52602
C10 C -0.14785 -0.15878 0.35357
C11 C -0.19595 -0.22713 0.45583
B1 B -0.20440 -0.09280 0.89910
B2 B -0.20285 -0.16205 0.93560
B3 B -0.15010 -0.18243 0.89138
B4 B -0.11765 -0.13540 0.82260
B5 B -0.15945 -0.05932 0.97237
B6 B -0.19130 -0.11348 1.04023
B7 B -0.15735 -0.17087 1.03433
B8 B -0.10545 -0.15477 0.96573
B9 B -0.10625 -0.08560 0.92790
B10 B -0.13135 -0.10895 1.05945
