#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101798.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_2101798
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The perils of Cc revisited
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               322
_journal_paper_doi               10.1107/S010876819601381X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H23 P S4 Ni W'
_chemical_formula_sum            'C16 H23 Ni P S4 W'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.470
_cell_length_b                   25.519(11)
_cell_length_c                   19.900
_cell_volume                     8872(4)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_VICZUC01
_cod_depositor_comments
;

  Added moiety chemical formula from Marsh (1997) 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
  2013-11-06
;
_cod_database_code               2101798
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
3/4+x,3/4-y,1/4+z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/4-x,3/4+y,3/4+z
3/4+x,1/4-y,3/4+z
1/2+x,y,1/2+z
1/2-x,-y,1/2+z
3/4-x,1/4+y,3/4+z
1/4+x,3/4-y,3/4+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
3/4-x,3/4+y,1/4+z
1/4+x,1/4-y,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
W1 .2351 .03354 .1132 W
Ni1 .2296 .0527 -.0266 Ni
S1 .3101 .0869 .0532 S
S2 .1793 -.0158 .0348 S
S3 .1523 .0780 .1695 S
S4 .3011 -.0154 .1793 S
P1 .3196 .0020 -.0762 P
C1 .2080 .1025 -.1040 C
C2 .1499 .0635 -.0969 C
C3 .1215 .0884 -.0406 C
C4 .1747 .1245 -.0401 C
C5 .2569 .1255 -.1579 C
C6 .1112 .0254 -.1412 C
C7 .0508 .0818 .0043 C
C8 .1898 .1766 -.0097 C
C9 .3868 .0359 -.1299 C
C10 .2844 -.0524 -.1287 C
C11 .3824 -.0312 -.0160 C
loop_
_atom_type_symbol
C
Ni
P
S
W
