#------------------------------------------------------------------------------
#$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102331.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_2102331
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         'C14 H12 O4 Cr'
_chemical_formula_sum            'C14 H12 Cr O4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 91.13
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4820
_cell_length_b                   10.0350
_cell_length_c                   19.6690
_cell_volume                     2265.858
_cod_data_source_file            bk0142.cif
_cod_data_source_block           FABQEF
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 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               2102331
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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
Cr1 Cr 0.18670 0.55895 0.15095
C1 C 0.44905 0.63000 0.10070
O1 O 0.52970 0.55125 0.11765
O2 O 0.44635 0.69350 0.04485
C2 C 0.35305 0.65205 0.14800
C3 C 0.26540 0.74650 0.13195
C4 C 0.17340 0.76535 0.17730
C5 C 0.16715 0.68960 0.23625
C6 C 0.25285 0.59595 0.25180
C7 C 0.34560 0.57485 0.20775
C8 C 0.29515 0.41185 0.01740
O3 O 0.37540 0.33325 0.03355
O4 O 0.29225 0.47775 -0.03765
C9 C 0.19775 0.43050 0.06480
C10 C 0.11260 0.52865 0.05150
C11 C 0.02210 0.54590 0.09775
C12 C 0.01715 0.46700 0.15565
C13 C 0.10240 0.37100 0.16935
C14 C 0.19360 0.35240 0.12440
H1 H 0.26845 0.79565 0.09195
H2 H 0.11645 0.82890 0.16765
H3 H 0.10530 0.70155 0.26550
H4 H 0.24865 0.54690 0.29175
H5 H 0.40170 0.51060 0.21780
H6 H 0.11615 0.58125 0.01275
H7 H -0.03465 0.61030 0.08960
H8 H -0.04365 0.47830 0.18565
H9 H 0.09840 0.31935 0.20850
H10 H 0.25100 0.28920 0.13360
H21 H 0.50755 0.68125 0.00985
H22 H 0.33990 0.44860 -0.06550
