#------------------------------------------------------------------------------
#$Date: 2018-06-14 05:45:12 +0200 (Thu 14 de Jun de 2018) $
#$Revision: 208362 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/24/2102436.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_2102436
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 H18 N4 O4'
_chemical_formula_sum            'C12 H18 N4 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                 121.29
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6450
_cell_length_b                   6.4140
_cell_length_c                   12.1860
_cell_volume                     1378.930
_cod_data_source_file            bk0142.cif
_cod_data_source_block           VEKQAD
_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               2102436
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
O1 O 0.25400 0.45650 0.58230
O2 O 0.04945 0.32350 0.19200
N1 N 0.15030 0.65900 0.51980
N2 N 0.14535 0.37900 0.39530
C1 C 0.08070 0.80600 0.25000
C2 C 0.04430 0.64050 0.29410
C5 C 0.07750 0.43300 0.28755
C7 C 0.18685 0.50000 0.50600
C8 C 0.19020 0.79600 0.63035
C9 C 0.06875 0.68350 0.43510
H1 H 0.19525 0.92700 0.61285
H2 H 0.23670 0.80830 0.67325
H3 H 0.16400 0.81965 0.67485
H4 H 0.05445 0.84870 0.44280
H5 H 0.03190 0.57440 0.45880
H6 H 0.13265 0.81855 0.30785
H7 H 0.05905 0.92560 0.23350
H15 H -0.08935 0.73425 0.31790
H16 H 0.16775 0.24560 0.39445
