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#$Date: 2016-12-12 02:12:12 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/77/7117793.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117793
loop_
_publ_author_name
'Kabesova, M.'
'Garaj, J.'
'Gazo, J.'
_publ_section_title
;
 The nature of the structural differences between the modifications of the
 dithiocyanate-diamine cupric complex
;
_journal_name_full
'Collection of Czechoslovak Chemical Communication'
_journal_page_first              942
_journal_page_last               950
_journal_volume                  37
_journal_year                    1972
_chemical_formula_sum            'C2 H6 Cu N4 S2'
_chemical_name_systematic        'Cu (S C N)2 (N H3)2'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.94
_cell_length_b                   6.01
_cell_length_c                   8.81
_cell_volume                     738.097
_citation_journal_id_ASTM        CCCCAK
_cod_data_source_file            Kabesova_CCCCAK_1972_107.cif
_cod_data_source_block           C2H6Cu1N4S2
_cod_original_cell_volume        738.0966
_cod_original_formula_sum        'C2 H6 Cu1 N4 S2'
_cod_database_code               7117793
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
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
_atom_site_attached_hydrogens
N1 N-3 0.2446 0.2532 0.2991 1 0.0 0
N4 N-3 0.3144 0.251 0.01 1 0.0 3
C2 C+4 0.4144 0.756 0.283 1 0.0 0
C1 C+4 0.2752 0.283 0.4384 1 0.0 0
N3 N-3 0.0546 0.3223 0.2014 1 0.0 3
S1 S-2 0.1661 0.7388 0.0892 1 0.0 0
N2 N-3 0.3831 0.685 0.4142 1 0.0 0
S2 S-2 0.4552 0.8178 0.1236 1 0.0 0
Cu1 Cu+2 0.1763 0.25 0.1081 1 0.0 0
