#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007041.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_1007041
_chemical_name_systematic          'Diammonium cadmium dichromate dihydrate'
_chemical_formula_structural       '(N H4)2 Cd (Cr2 O7)2 (H2 O)2'
_chemical_formula_sum            'Cd Cr4 H12 N2 O16'
_[local]_cod_chemical_formula_sum_orig 'H12 Cd Cr4 N2 O16'
_publ_section_title
;
Structure du dichromate de cadmium et d'ammonium dihydrate: Cd (N
H~4~)~2~ (Cr~2~ O~7~)~2~ (H~2~ O)~2~
;
loop_
_publ_author_name
  'Blum, D'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    36
_journal_year                      1980
_journal_page_first                137
_journal_page_last                 139
_cell_length_a                     14.48(5)
_cell_length_b                     6.974(2)
_cell_length_c                     15.86(5)
_cell_angle_alpha                  90
_cell_angle_beta                   93.25(3)
_cell_angle_gamma                  90
_cell_volume                       1599.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  N3-   -3.000
  Cr6+   6.000
  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+   4 e 0. 0.91166(4) 0.25 1.  0 d
  N1    N3-    8 f 0.1327(2) 0.3860(4) 0.4084(2) 1.  4 d
  Cr1   Cr6+   8 f 0.24826(3) 0.41156(7) 0.16078(3) 1.  0 d
  Cr2   Cr6+   8 f 0.10507(3) 0.13372(6) 0.07390(3) 1.  0 d
  O1    O2-    8 f 0.1792(2) 0.4404(4) 0.2356(2) 1.  0 d
  O2    O2-    8 f 0.3564(2) 0.4134(4) 0.1903(2) 1.  0 d
  O3    O2-    8 f 0.2739(2) 0.0794(3) 0.4065(2) 1.  0 d
  O4    O2-    8 f 0.2210(1) 0.1899(3) 0.1096(1) 1.  0 d
  O5    O2-    8 f 0.0379(1) 0.1337(3) 0.1540(1) 1.  0 d
  O6    O2-    8 f 0.3920(2) 0.4258(3) 0.4676(2) 1.  0 d
  O7    O2-    8 f 0.0677(2) 0.2951(4) 0.0078(1) 1.  0 d
  O8    O2-    8 f 0.4737(2) 0.1647(3) 0.3407(1) 1.  2 d
  H1    H1+    8 f -1. -1. -1. 6.  0 dum
_refine_ls_R_factor_all            0.029