#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102320.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_2102320
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 H14 N2, P F6'
_chemical_formula_sum            'C14 H14 F6 N2 P'
_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                 121.32
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5440
_cell_length_b                   6.3200
_cell_length_c                   18.5420
_cell_volume                     1455.984
_cod_data_source_file            bk0142.cif
_cod_data_source_block           CIBHIE
_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               2102320
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.08500 0.36800 0.02950
C2 C -0.18300 0.43700 -0.02700
C3 C -0.24700 0.31950 -0.09900
C4 C -0.20950 0.13700 -0.11700
C5 C -0.10300 0.06950 -0.05850
C6 C -0.04000 0.18350 0.01750
C14 C 0.12500 0.22150 0.15550
N2 N 0.06250 0.10900 0.07450
P1 P 0.50000 0.24300 0.25000
F1 F 0.50000 0.49300 0.25000
F2 F 0.59000 0.24100 0.22800
F3 F 0.50000 -0.01000 0.25000
F5 F 0.58700 0.24200 0.34700
