#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000096.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_1000096
_chemical_name_systematic
;
Hexaamminechromium hexaaquanickel chloride ammonium chloride
(1/1/5/.5/.5)
;
_chemical_formula_structural       '(Cr (N H3)6) (Ni (H2 O)6) Cl5 (N H4).5 Cl.5'
_chemical_formula_sum            'Cl5.5 Cr H32 N6.5 Ni O6'
_[local]_cod_chemical_formula_sum_orig 'H32 Cl5.5 Cr N6.5 Ni O6'
_publ_section_title
;
The crystal and molecular structures of twinned
(Cr(NH~3~)~6~)(Ni(H~2~O)~6~)Cl~5~ . 1/2(NH~4~Cl): a new complex
bimetallic compound
;
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_[local]_cod_cif_authors_sg_H-M  'F d -3 Z'
loop_
_publ_author_name
  'Moron, M C'
  'Le Bail, A'
  'Pons, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    88
_journal_year                      1990
_journal_page_first                498
_journal_page_last                 504
_cell_length_a                     20.440(2)
_cell_length_b                     20.440(2)
_cell_length_c                     20.440(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       8539.7
_cell_formula_units_Z              16
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/4-y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/4-y,z'
  'y,z,x'
  '1/4-y,1/4-z,x'
  'y,1/4-z,1/4-x'
  '1/4-y,z,1/4-x'
  'z,x,y'
  '1/4-z,x,1/4-y'
  '1/4-z,1/4-x,y'
  'z,1/4-x,1/4-y'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  '-y,-z,-x'
  '3/4+y,3/4+z,-x'
  '-y,3/4+z,3/4+x'
  '3/4+y,-z,3/4+x'
  '-z,-x,-y'
  '3/4+z,-x,3/4+y'
  '3/4+z,3/4+x,-y'
  '-z,3/4+x,3/4+y'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,3/4-y,1/2+z'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '1/4-y,3/4-z,1/2+x'
  '3/4-y,1/4-z,1/2+x'
  '3/4-y,3/4-z,x'
  'y,3/4-z,3/4-x'
  '1/2+y,1/4-z,3/4-x'
  '1/2+y,3/4-z,1/4-x'
  '1/4-y,1/2+z,3/4-x'
  '3/4-y,z,3/4-x'
  '3/4-y,1/2+z,1/4-x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '1/4-z,1/2+x,3/4-y'
  '3/4-z,x,3/4-y'
  '3/4-z,1/2+x,1/4-y'
  '1/4-z,3/4-x,1/2+y'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,y'
  'z,3/4-x,3/4-y'
  '1/2+z,1/4-x,3/4-y'
  '1/2+z,3/4-x,1/4-y'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '3/4+y,1/4+z,1/2-x'
  '1/4+y,3/4+z,1/2-x'
  '1/4+y,1/4+z,-x'
  '-y,1/4+z,1/4+x'
  '1/2-y,3/4+z,1/4+x'
  '1/2-y,1/4+z,3/4+x'
  '3/4+y,1/2-z,1/4+x'
  '1/4+y,-z,1/4+x'
  '1/4+y,1/2-z,3/4+x'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  '3/4+z,1/2-x,1/4+y'
  '1/4+z,-x,1/4+y'
  '1/4+z,1/2-x,3/4+y'
  '3/4+z,1/4+x,1/2-y'
  '1/4+z,3/4+x,1/2-y'
  '1/4+z,1/4+x,-y'
  '-z,1/4+x,1/4+y'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cr3+   3.000
  Ni2+   2.000
  Cl1-  -1.000
  N3-   -3.000
  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
  Cr1   Cr3+  16 d 0.5 0.5 0.5 1.  0 d
  Ni1   Ni2+  16 c 0. 0. 0. 1.  0 d
  Cl1   Cl1-  32 e 0.2277(1) 0.2277(1) 0.2277(1) 1.  0 d
  Cl2   Cl1-  48 f 0.3983 0.125 0.125 1.  0 d
  Cl3   Cl1-   8 b 0.625 0.625 0.625 1.  0 d
  N1    N3-   96 g 0.3987(1) 0.2495(2) 0.2493(2) 1.  0 d
  N2    N3-    8 a 0.125 0.125 0.125 1.  0 d
  O1    O2-   96 g 0.0867(1) 0.2769(2) 0.2085(2) 1.  0 d
  H1    H1+   96 g 0.3803(15) 0.2947(8) 0.2549(13) 1.  0 d
  H2    H1+   96 g 0.3801(15) 0.2223(11) 0.2862(10) 1.  0 d
  H3    H1+   96 g 0.3786(15) 0.2317(12) 0.2083(10) 1.  0 d
  H4    H1+   96 g 0.0900(18) 0.3183(13) 0.1836(18) 1.  0 d
  H5    H1+   96 g 0.1324(11) 0.2594(17) 0.215(2) 1.  0 d
  H6    H1+   32 e 0.1534(5) 0.1534(5) 0.1534(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cr1   0.0258(1) 0.0005(2) 0.0005(2) 0.0258(1) 0.0005(2) 0.0258(1)
  Ni1   0.0394(2) 0.0120(2) 0.0120(2) 0.0394(2) 0.0120(2) 0.0394(2)
  Cl1   0.0620(4) 0.0139(4) 0.0139(4) 0.0620(4) 0.0139(4) 0.0620(4)
  Cl2   0.0362(4) 0. 0. 0.0469(3) -0.0048(4) 0.0469(3)
  N1    0.0302(9) 0.0007(17) -0.0013(17) 0.0621(46) 0.0146(11) 0.0554(43)
  O1    0.0465(14) -0.0128(14) -0.0063(15) 0.0850(22) 0.0479(17) 0.0924(24)
_refine_ls_R_factor_all            0.037
_cod_database_code 1000096