#------------------------------------------------------------------------------
#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010005.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_1010005
_chemical_name_systematic          'Diammonium copper tetrachloride dihydrate'
_chemical_formula_structural       '(N H4)2 Cu Cl4 (H2 O)2'
_chemical_formula_sum            'Cl4 Cu H12 N2 O2'
_[local]_cod_chemical_formula_sum_orig 'H12 Cl4 Cu N2 O2'
_publ_section_title
;
Quantitative Spectrometric studies of ammonium and of potassium cupric
chloride dihydrate (N H~4~)~2~ Cu Cl~4~ (H~2~ O)~2~ and K~2~ Cu Cl~4~
(H~2~ O)~2~
;
loop_
_publ_author_name                  'Chrobak, L'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                35
_journal_page_last                 47
_cell_length_a                     7.58
_cell_length_b                     7.58
_cell_length_c                     7.95
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       456.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  N3-   -3.000
  O2-   -2.000
  Cl1-  -1.000
  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   Cu2+   2 a 0. 0. 0. 1.  0 d
  N1    N3-    4 d 0. 0.5 0.25 1.  4 d
  O1    O2-    4 e 0. 0. 0.26 1.  2 d
  Cl1   Cl1-   4 f 0.217 0.217 0. 1.  0 d
  Cl2   Cl1-   4 g 0.221 0.221 0.5 1.  0 d
_cod_database_code 1010005