#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101722.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_2101722
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         'C34 H20 O11 P2 Cr2'
_chemical_formula_sum            'C34 H20 Cr2 O11 P2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 98.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.217(2)
_cell_length_b                   19.954(3)
_cell_length_c                   17.100(3)
_cell_volume                     3451.1(11)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_CUWSES01
_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.)

  Removing 34 atoms which were symmetric equivalents of the atoms from
  the asymmetric unit.

  Andrius Merkys
  2013-11-06
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2101722
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,-y,-1/2+z
-1/2-x,-1/2-y,-z
-1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Cr1 -.25895 .04146 .13404 Cr
P1 -.10900 .12864 .17500 P
O1 -.4398 -.0740 .0812 O
O2 -.4882 .1384 .1090 O
O3 -.0179 -.0488 .1576 O
O4 -.2206 .0554 -.0367 O
O5 -.3352 .0124 .2947 O
O6 .0 .1042 .25 O
C1 -.3698 -.0290 .1014 C
C2 -.3990 .1018 .1179 C
C3 -.1118 -.0148 .1495 C
C4 -.2346 .0524 .0288 C
C5 -.2987 .0243 .2345 C
C6 -.0072 .1490 .0995 C
C7 -.0575 .1874 .0348 C
C8 .0180 .1992 -.0261 C
C9 .1388 .1724 -.0222 C
C10 .1876 .1327 .0384 C
C11 .1147 .1198 .0994 C
C12 -.1704 .2096 .2028 C
C13 -.1206 .2704 .1806 C
C14 -.1776 .3296 .2019 C
C15 -.2780 .3289 .2470 C
C16 -.3230 .2706 .2691 C
C17 -.2726 .2105 .2474 C
H1 -.144 .206 .031 H
H2 -.013 .228 -.068 H
H3 .190 .180 -.063 H
H4 .272 .112 .040 H
H5 .148 .092 .142 H
H6 -.049 .270 .151 H
H7 -.146 .371 .186 H
H8 -.315 .370 .262 H
H9 -.390 .271 .302 H
H10 -.307 .169 .264 H
loop_
_atom_type_symbol
C
H
Cr
O
P
