#------------------------------------------------------------------------------
#$Date: 2017-08-04 14:51:35 +0200 (vie 04 de ago de 2017) $
#$Revision: 199518 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/32/2103220.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_2103220
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_sum            'C8 H20 Ni P2 S2'
_chemical_name_systematic
'Bis(2-(dimethylphosphino)ethane-1-thiolato)Ni(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.83
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.897
_cell_length_b                   10.578
_cell_length_c                   10.895
_cell_volume                     678.785
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_59S
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      'P21/n '
_cod_original_formula_sum        ' C8H20NiP2S2'
_cod_database_code               2103220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_attached_hydrogens
Ni .0 .0 .0 0
S1,2 .0560 -.0614 .1898 0
P1,2 -.1474 .1732 .0661 0
C1,5 -.4553 .1776 .0532 3
C2,6 -.0638 .3248 .0022 3
C3,7 -.0732 .1877 .2301 2
C4,8 -.0894 .0548 .2830 2
loop_
_atom_type_symbol
C
Ni
S
P
