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#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102330.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_2102330
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         'C12 H8 O5 Cd'
_chemical_formula_sum            'C12 H8 Cd O5'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 91.38
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6110
_cell_length_b                   6.4346
_cell_length_c                   6.9529
_cell_volume                     1056.029
_cod_data_source_file            bk0142.cif
_cod_data_source_block           EGUHOD
_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      C2/c
_cod_database_code               2102330
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd1 Cd 0.50000 -0.16008 0.25000
O5 O 0.50000 -0.50920 0.25000
O1 O 0.45605 0.17095 0.05230
O2 O 0.41245 -0.11695 0.13495
C1 C 0.30555 0.05730 0.07485
H1 H 0.30820 -0.07665 0.12430
C2 C 0.35405 0.16820 0.03820
C3 C 0.35030 0.37030 -0.03625
H2 H 0.38340 0.44185 -0.06235
C4 C 0.29910 0.46430 -0.07215
H3 H 0.29765 0.59935 -0.11905
C9 C 0.25185 0.14670 0.03740
C11 C 0.40965 0.06845 0.07745
