#------------------------------------------------------------------------------
#$Date: 2017-08-05 06:31:18 +0200 (Sat 05 de Aug de 2017) $
#$Revision: 199552 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/23/2102329.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_2102329
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 Mn'
_chemical_formula_sum            'C12 H8 Mn 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                 91.16
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1440
_cell_length_b                   6.4466
_cell_length_c                   7.1648
_cell_volume                     1068.770
_cod_data_source_file            bk0142.cif
_cod_data_source_block           EGUHET
_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               2102329
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.50000 1.31515 0.75000
O5 O 0.50000 0.98940 0.75000
O1 O 0.46025 0.30575 0.02260
O2 O 0.41990 0.58310 0.14780
C1 C 0.30895 0.43280 0.07465
H1 H 0.31310 0.56410 0.12675
C2 C 0.35715 0.32020 0.03200
C3 C 0.35180 0.11850 -0.04660
H2 H 0.38470 0.04270 -0.07455
C4 C 0.29800 0.03625 -0.08100
H3 H 0.29475 -0.09590 -0.13215
C9 C 0.25250 0.35105 0.03995
C11 C 0.41580 0.40995 0.06875
