#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008177.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_1008177
_chemical_name_systematic          'Copper(I) 1,2dithiooxalicacidamide chloride'
_chemical_formula_structural       'Cu Cl (C2 N2 S2 H4)'
_chemical_formula_sum              'H4 Cl Cu N2 S2'
_publ_section_title
;
Etude structurale, par diffraction des rayons X, du rubeanate de
cuivre(I): Cu Cl (C~2~ N~2~ S~2~ H~4~)
;
loop_
_publ_author_name
  'Mosset, A'
  'Abboudi, M'
  'Galy, J'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    164
_journal_year                      1983
_journal_page_first                181
_journal_page_last                 188
_cell_length_a                     15.576(3)
_cell_length_b                     6.923(3)
_cell_length_c                     11.416(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1231.0
_cell_formula_units_Z              8
_exptl_crystal_density_meas        2.35(3)
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Cl1-  -1.000
  S0     0.000
  N0     0.000
  C0     0.000
  H0     0.000
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
  Cu1   Cu1+   8 c 0.1682(2) 0.117(1) 0.2438(6) 1.  0 d
  Cl1   Cl1-   8 c 0.1613(8) 0.086(2) 0.0420(8) 1.  0 d
  S1    S0     8 c 0.2927(8) 0.252(1) 0.301(1) 1.  0 d
  S2    S0     8 c 0.5425(8) 0.165(2) 0.165(1) 1.  0 d
  N1    N0     8 c 0.356(2) 0.079(6) 0.115(3) 1.  2 d
  N2    N0     8 c 0.470(2) 0.163(6) 0.373(3) 1.  2 d
  C1    C0     8 c 0.372(3) 0.157(8) 0.220(4) 1.  0 d
  C2    C0     8 c 0.459(3) 0.159(8) 0.258(5) 1.  0 d
  H1    H0     8 c 0.405 0.023 0.067 1.  0 d
  H2    H0     8 c 0.296 0.073 0.082 1.  0 d
  H3    H0     8 c 0.42 0.163 0.428 1.  0 d
  H4    H0     8 c 0.53 0.16 0.407 1.  0 d
_refine_ls_R_factor_all            0.074