#------------------------------------------------------------------------------
#$Date: 2017-08-03 15:21:57 +0200 (jue 03 de ago de 2017) $
#$Revision: 199498 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/32/2103203.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_2103203
loop_
_publ_author_name
'Marsh, Richard E.'
'Kapon, Moshe'
'Hu, Shengzhi'
'Herbstein, Frank H.'
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C22 H16 N4 O6 F6 S2 Ni'
_chemical_formula_sum            'C22 H16 F6 N4 Ni O6 S2'
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.98
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.941
_cell_length_b                   14.48
_cell_length_c                   18.55
_cell_volume                     2612.036
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_42S
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'C2/c   '
_cod_database_code               2103203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni .0 .33546 .25
S1 -.2018 .4906 .14112
F1 -.4592 .5100 .0780
F2 -.4238 .5125 .1927
F3 -.4137 .3856 .1354
O1 -.1401 .4449 .2093
O2 -.1868 .5893 .1420
O3 -.1782 .4470 .0758
N1 .0686 .3293 .1532
N2 -.1338 .2398 .1932
C1 .1719 .3804 .1363
C2 .2027 .3786 .0668
C3 .1299 .3206 .0143
C4 .0284 .2656 .0320
C5 -.0025 .2730 .1021
C6 -.1175 .2222 .1241
C7 -.2035 .1624 .0776
C8 -.3102 .1210 .1032
C9 -.3258 .1373 .1738
C10 -.2367 .1986 .2174
C21 -.3834 .4740 .1374
loop_
_atom_type_symbol
C
Ni
S
F
O
N
