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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/03/2310389.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_2310389
loop_
_publ_author_name
'Gasparri, G.F.'
'Villa, A.C.'
'Nardelli, M.'
_publ_section_title
;
 The crystal and molecular structure of nickel bis(dithiocarbamate)
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              384
_journal_page_last               391
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'C2 H4 N2 Ni S4'
_chemical_name_systematic        'Ni (S2 C N H2)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 129.27
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.962
_cell_length_b                   9.825
_cell_length_c                   11.28
_cell_volume                     768.925
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Gasparri_ACCRA9_1967_1385.cif
_cod_data_source_block           C2H4N2Ni1S4
_cod_original_cell_volume        768.9248
_cod_original_formula_sum        'C2 H4 N2 Ni1 S4'
_cod_database_code               2310389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N-3 -0.2538 0.2434 -0.3548 1 0.0
H3 H+1 0.716 0.532 0.544 1 0.0
C1 C+4 -0.0941 0.295 -0.2185 1 0.0
N2 N-3 0.694 0.5469 0.443 1 0.0
H1 H+1 -0.273 0.259 -0.454 1 0.0
S1 S-2 0.0841 0.3821 -0.1994 1 0.0
Ni1 Ni+2 0.218 0.3941 0.0451 1 0.0
H2 H+1 -0.356 0.191 -0.358 1 0.0
C2 C+4 0.5337 0.492 0.3079 1 0.0
S4 S-2 -0.0477 0.2757 -0.0495 1 0.0
S2 S-2 0.3652 0.3955 0.2929 1 0.0
S3 S-2 0.4848 0.509 0.1378 1 0.0
H4 H+1 0.79 0.604 0.443 1 0.0
