#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/24/2102433.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_2102433
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         'C22 H32 Cl2 Zr'
_chemical_formula_sum            'C22 H32 Cl2 Zr'
_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                 94.83
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3090
_cell_length_b                   9.5910
_cell_length_c                   16.4490
_cell_volume                     2092.203
_cod_data_source_file            bk0142.cif
_cod_data_source_block           TUPHER
_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               2102433
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.50000 0.02850 0.25000
Cl1 Cl 0.38080 0.19400 0.30070
C1 C 0.45345 -0.19200 0.17200
C2 C 0.36150 -0.12400 0.18640
C3 C 0.35650 0.00200 0.14400
C4 C 0.44100 0.01350 0.10525
C5 C 0.50565 -0.09700 0.12235
C6 C 0.49100 -0.33350 0.20070
C7 C 0.59050 -0.36500 0.16350
C8 C 0.40850 -0.44550 0.17350
C9 C 0.39600 -0.48750 0.08220
C10 C 0.35300 -0.36800 0.02700
C11 C 0.31900 -0.60950 0.07550
