#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102391.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_2102391
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 H30 N9 O9 Nd'
_chemical_formula_sum            'C12 H30 N9 Nd O9'
_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                 96.74
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6680
_cell_length_b                   15.0260
_cell_length_c                   13.8170
_cell_volume                     2199.522
_cod_data_source_file            bk0142.cif
_cod_data_source_block           NIPREJ
_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               2102391
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.00000 0.15450 0.25000
O1 O 0.00240 -0.00140 0.32875
O3 O 0.00000 -0.12610 0.25000
O4 O -0.13120 0.28670 0.20965
O5 O -0.17850 0.37640 0.32270
O6 O -0.15850 0.42530 0.18025
N1 N 0.10055 0.20105 0.08820
N2 N -0.15635 0.14885 0.08060
N3 N -0.23855 0.09700 0.25875
N7 N 0.00000 -0.04510 0.25000
N8 N -0.15630 0.36470 0.24015
C1 C 0.00900 0.21445 -0.00160
C2 C -0.09400 0.14045 -0.00920
C3 C -0.25780 0.07975 0.07795
C4 C -0.33000 0.10235 0.16580
C5 C -0.29700 0.13670 0.34335
C6 C -0.20085 0.13590 0.43700
