#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001169.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_1001169
_chemical_name_systematic          'Cadmium hexachloroniccolate dodecahydrate'
_chemical_formula_structural       'Cd2 Ni Cl6 (H2 O)12'
_chemical_formula_sum              'H24 Cd2 Cl6 Ni O12'
_publ_section_title
;
Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    36
_journal_year                      1980
_journal_page_first                3088
_journal_page_last                 3090
_cell_length_a                     24.4219(21)
_cell_length_b                     22.3429(22)
_cell_length_c                     7.5416(13)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4115.1
_cell_formula_units_Z              8
_exptl_crystal_density_meas        2.31
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_Int_Tables_number        43
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/4-x,1/4+y,1/4+z'
  '1/4+x,1/4-y,1/4+z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/4-x,3/4+y,3/4+z'
  '3/4-x,1/4+y,3/4+z'
  '3/4-x,3/4+y,1/4+z'
  '1/4+x,3/4-y,3/4+z'
  '3/4+x,1/4-y,3/4+z'
  '3/4+x,3/4-y,1/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  Ni2+   2.000
  Cl1-  -1.000
  O2-   -2.000
  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
  Cd1   Cd2+  16 b 0.24622(1) 0.00365(1) 0. 1.  0 d
  Ni1   Ni2+   8 a 0.25 0.25 0.21648(8) 1.  0 d
  Cl1   Cl1-  16 b 0.30506(3) 0.05522(3) 0.25095(15) 1.  0 d
  Cl2   Cl1-  16 b 0.28987(4) 0.06805(3) -0.25000(15) 1.  0 d
  Cl3   Cl1-  16 b 0.16767(4) 0.08018(4) 0.05064(14) 1.  0 d
  O1    O2-   16 b 0.32005(15) -0.06301(15) -0.03829(38) 1.  2 d
  O2    O2-   16 b 0.17013(15) 0.22183(19) 0.23042(82) 1.  2 d
  O3    O2-   16 b 0.26691(25) 0.18910(16) 0.02849(47) 1.  2 d
  O4    O2-   16 b 0.26828(17) 0.18748(15) 0.41027(50) 1.  2 d
  O5    O2-   16 b 0.34427(18) -0.15285(19) 0.19255(57) 1.  2 d
  O6    O2-   16 b 0.31748(18) 0.22600(17) -0.27721(51) 1.  2 d
  H1    H1+   16 b -1. -1. -1. 12.  0 dum
_refine_ls_R_factor_all            0.031