#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008176.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_1008176
_chemical_name_systematic
;
Copper(I) 1,2dithiooxalicacidamide chloride hydrate
;
_chemical_formula_structural       'Cu Cl (C2 N2 S2 H4)1.5 (H2 O)0.45'
_chemical_formula_sum              'H6.9 Cl Cu N3 O.45 S3'
_publ_section_title
;
Synthese, structure moleculaire et cristalline d'un rubeanate de
cuivre(I): Cu Cl (C~2~ N~2~ S~2~ H~4~)~1.5~ (H~2~ O)~0.45~
;
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_[local]_cod_cif_authors_sg_H-M  'C c c a Z'
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                171
_journal_page_last                 180
_cell_length_a                     14.258(3)
_cell_length_b                     22.686(4)
_cell_length_c                     13.503(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4367.6
_cell_formula_units_Z              16
_exptl_crystal_density_meas        1.66(3)
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  'x,1/2+y,-z'
  '1/2+x,1/2+y,z'
  '-x,1/2+y,1/2+z'
  'x,-y,1/2+z'
  '1/2-x,-y,z'
  '1/2-x,1/2-y,-z'
  'x,1/2-y,1/2-z'
  '-x,y,1/2-z'
  '1/2+x,y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Cl1-  -1.000
  S0     0.000
  N0     0.000
  C0     0.000
  O2-   -2.000
  H0     0.000
  H1+    1.000
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+  16 i 0.6326(2) 0.15749(10) 0.4944(2) 1.  0 d
  Cl1   Cl1-  16 i 0.4968(4) 0.1092(2) 0.4293(3) 1.  0 d
  S1    S0    16 i 0.6201(4) 0.1708(3) 0.6594(4) 1.  0 d
  S2    S0    16 i 0.6561(4) 0.2414(2) 0.4069(3) 1.  0 d
  S3    S0    16 i 0.7514(4) 0.0933(3) 0.4701(6) 1.  0 d
  N1    N0    16 i 0.442(1) 0.169(1) 0.636(1) 1.  2 d
  N2    N0    16 i 0.620(1) 0.1743(7) 0.255(1) 1.  2 d
  N3    N0    16 i 0.631(1) 0.0102(8) 0.513(2) 1.  2 d
  C1    C0    16 i 0.511(2) 0.169(1) 0.695(1) 1.  0 d
  C2    C0    16 i 0.636(1) 0.2257(7) 0.288(1) 1.  0 d
  C3    C0    16 i 0.715(1) 0.0265(9) 0.490(2) 1.  0 d
  O1    O2-   16 i 0.536(5) 0.512(4) 0.241(8) 0.225  2 d
  O2    O2-   16 i 0.707(3) 0.473(2) 0.259(4) 0.225  2 d
  H1    H0    16 i 0.379 0.167 0.663 1.  0 d
  H2    H0    16 i 0.448 0.169 0.566 1.  0 d
  H3    H0    16 i 0.618 0.14 0.298 1.  0 d
  H4    H0    16 i 0.609 0.167 0.185 1.  0 d
  H5    H0    16 i 0.617 -0.032 0.53 1.  0 d
  H6    H0    16 i 0.581 0.04 0.517 1.  0 d
  H7    H1+   16 ? -1. -1. -1. 0.9  0 dum
_refine_ls_R_factor_all            0.051