#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101790.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_2101790
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         'C13 H34 N S2 P4 Co, 2(B F4)'
_chemical_formula_sum            'C13 H34 B2 Co F8 N P4 S2'
_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                 91.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.927(4)
_cell_length_b                   11.726(2)
_cell_length_c                   14.422(7)
_cell_volume                     2692.7(15)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_SILLUU01
_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 9 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               2101790
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
Co1 .0 .5982 .25 Co
S1 -.0381 .4449 .3368 S
P1 .0745 .7168 .1638 P
P2 .1265 .6102 .3204 P
F1 -.3617 .4806 .3347 F
F2 -.3129 .6188 .4296 F
F3 -.3644 .4560 .4872 F
F4 -.2472 .4566 .4077 F
N1 .0 .2487 .25 N
C1 .0978 .6686 .0486 C
C2 .0512 .8658 .1472 C
C3 .1700 .7080 .2354 C
C4 .1922 .4848 .3315 C
C5 .1380 .6778 .4333 C
C6 .0 .3617 .25 C
C7 -.0390 .1860 .3236 C
B1 -.3240 .5062 .4184 B
loop_
_atom_type_symbol
C
B
Co
F
N
P
S
