#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010482.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_1010482
loop_
_publ_author_name
'Cox, E G'
'Wardlaw, W'
'Webster, K C'
_publ_section_title
;
The Stereochemistry of Quadricovalent Atoms: Copper and Silver
;
_journal_coden_ASTM              JCSOA9
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              775
_journal_page_last               781
_journal_volume                  1936
_journal_year                    1936
_chemical_formula_structural     'Cu (C2 H5 N S)4 Cl'
_chemical_formula_sum            'C8 H20 Cl Cu N4 S4'
_chemical_name_systematic        'Tetrakisthioacetamide copper(I) chloride'
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.43
_cell_length_b                   12.43
_cell_length_c                   5.52
_cell_volume                     852.9
_exptl_crystal_density_meas      1.56
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11

 Correcting the _chemical_formula_sum data item value by changing it from
 'Cl Cu H20 N4 S4' to 'C8 H20 Cl Cu N4 S4'.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_formula_sum        'H20 Cl Cu N4 S4'
_cod_database_code               1010482
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S6+ 8 g 0.106 0.088 0.219 1. 0 d
C1 C4- 8 g 0.1 0.216 0.256 1. 0 d
C2 C4- 8 g 0.177 0.285 0.415 1. 3 d
N1 N3- 8 g 0.016 0.285 0.138 1. 2 d
Cl1 Cl1- 2 c 0. 0.5 0.25 1. 0 d
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
C4- -4.000
N3- -3.000
Cl1- -1.000
Cu1+ 1.000