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#$Date: 2025-08-19 12:01:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/23/2102372.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_2102372
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         'C10 H10 N6 O5 Ca'
_chemical_formula_sum            'C10 H10 Ca N6 O5'
_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                 110.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7870
_cell_length_b                   6.3670
_cell_length_c                   9.9060
_cell_volume                     1345.491
_cod_data_source_file            bk0142.cif
_cod_data_source_block           LIWKEH
_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               2102372
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
Ca Ca 0.00000 -0.29520 0.25000
O1 O -0.07840 -0.67250 0.51955
O2 O -0.03990 -0.57800 0.35050
O5 O 0.00000 0.07270 0.25000
C1 C -0.07500 -0.55100 0.42290
C2 C -0.11450 -0.35500 0.38945
C3 C -0.16610 -0.32250 0.43700
N1 N -0.20110 -0.14650 0.39900
C4 C -0.18495 -0.00600 0.31800
C5 C -0.13420 -0.03950 0.27450
N3 N -0.18355 -0.45950 0.51750
N5 N 0.09955 -0.21200 0.18990
H1 H 0.00850 0.11300 0.33950
H3 H -0.20800 0.11550 0.28800
H4 H -0.12500 0.06550 0.22000
H5 H -0.16600 -0.59000 0.54200
H6 H -0.22750 -0.48200 0.48200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063489
