#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008241.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_1008241
_chemical_name_systematic          'Mercury diammonium dichloride dichromate'
_chemical_formula_structural       'Hg Cl2 (N H4)2 Cr2 O7'
_chemical_formula_sum            'Cl2 Cr2 H8 Hg N2 O7'
_[local]_cod_chemical_formula_sum_orig 'H8 Cl2 Cr2 Hg N2 O7'
_publ_section_title
;
Structures of Mercury Dichloride - Dipotassium Dichromate (1/1), Hg
Cl~2~ K~2~ Cr~2~ O~7~, and Mercury Dichloride - Diammonium Dichromate
(1/1), Hg Cl~2~ ((N H~4~)~2~ Cr~2~ O~7~)
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'El-Horr, N'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    40
_journal_year                      1984
_journal_page_first                725
_journal_page_last                 728
_cell_length_a                     14.891(5)
_cell_length_b                     7.604(5)
_cell_length_c                     9.620(6)
_cell_angle_alpha                  90
_cell_angle_beta                   96.02(5)
_cell_angle_gamma                  90
_cell_volume                       1083.3
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.21
_symmetry_space_group_name_H-M     'P 1 21/a 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Cr6+   6.000
  Cl1-  -1.000
  O2-   -2.000
  N3-   -3.000
  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
  Hg1   Hg2+   4 e 0.06039(3) 0.11953(8) 0.16122(6) 1.  0 d
  Cr1   Cr6+   4 e 0.0256(1) 0.3770(3) 0.7905(2) 1.  0 d
  Cr2   Cr6+   4 e 0.1220(1) 0.3099(3) 0.5191(2) 1.  0 d
  Cl1   Cl1-   4 e 0.4042(2) 0.3763(6) 0.1119(4) 1.  0 d
  Cl2   Cl1-   4 e 0.2163(2) 0.1011(6) 0.1992(4) 1.  0 d
  O1    O2-    4 e 0.0650(6) 0.448(1) 0.6314(8) 1.  0 d
  O2    O2-    4 e 0.4555(7) 0.288(1) 0.7519(10) 1.  0 d
  O3    O2-    4 e 0.1089(6) 0.325(1) 0.9009(10) 1.  0 d
  O4    O2-    4 e 0.0265(7) 0.464(1) 0.1490(12) 1.  0 d
  O5    O2-    4 e 0.0513(6) 0.176(1) 0.4333(9) 1.  0 d
  O6    O2-    4 e 0.1690(6) 0.435(1) 0.4145(10) 1.  0 d
  O7    O2-    4 e 0.1987(7) 0.197(1) 0.6118(11) 1.  0 d
  N1    N3-    4 e 0.3639(8) 0.311(2) 0.467(1) 1.  4 d
  N2    N3-    4 e 0.2926(7) 0.102(2) 0.877(1) 1.  4 d
  H1    H1+    4 ? -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.032
_cod_database_code 1008241