#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102389.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_2102389
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         'C19 H43 O Cl2 P2 Ir'
_chemical_formula_sum            'C19 H43 Cl2 Ir O P2'
_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                 119.45
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7200
_cell_length_b                   8.6330
_cell_length_c                   15.5150
_cell_volume                     2533.287
_cod_data_source_file            bk0142.cif
_cod_data_source_block           NIGKAP
_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               2102389
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.00000 0.26697 0.25000
Cl1 Cl 0.07135 0.28200 0.42460
P1 P -0.10290 0.30450 0.26455
O1 O 0.00000 -0.08600 0.25000
C1 C 0.00000 0.03400 0.25000
C2 C -0.09350 0.23200 0.38300
C3 C -0.14850 0.29300 0.41150
C4 C -0.08750 0.05500 0.39100
C5 C -0.12350 0.51150 0.26400
C6 C -0.06150 0.60000 0.35300
C7 C -0.14100 0.59450 0.16750
C8 C -0.18450 0.22500 0.15900
C9 C -0.18300 0.06000 0.13300
C10 C -0.25450 0.26400 0.16050
H1 H -0.05025 0.27905 0.43095
H2 H -0.15145 0.40315 0.40655
H3 H -0.19310 0.25020 0.36850
H4 H -0.13425 0.26355 0.47735
H5 H -0.05405 0.01875 0.37280
H6 H -0.07350 0.02445 0.45640
H7 H -0.13240 0.01110 0.34750
H8 H -0.16510 0.51230 0.27110
H9 H -0.05035 0.54910 0.41390
H10 H -0.02085 0.60140 0.34440
H11 H -0.07635 0.70410 0.35455
H12 H -0.17865 0.54100 0.11310
H13 H -0.15540 0.69865 0.17005
H14 H -0.09990 0.59595 0.15990
H15 H -0.18510 0.28245 0.10635
H16 H -0.13980 0.03885 0.13265
H17 H -0.18570 -0.00550 0.18095
H18 H -0.22215 0.03910 0.06915
H19 H -0.25425 0.37105 0.17760
H20 H -0.29425 0.24500 0.09680
H21 H -0.25775 0.20040 0.20865
