#------------------------------------------------------------------------------
#$Date: 2017-09-11 15:25:09 +0200 (lun 11 de sep de 2017) $
#$Revision: 200452 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011065.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_1011065
loop_
_publ_author_name
'Hendricks, S B'
'Dickinson, R G'
_publ_section_title
;
The Crystal Structure of ammonium, potassium and rubidium cupric
chloride dihydrates
;
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2149
_journal_page_last               2162
_journal_paper_doi               10.1021/ja01408a005
_journal_volume                  49
_journal_year                    1927
_chemical_compound_source        synthetic
_chemical_formula_structural     'K2 (Cu Cl4) (H2 O)2'
_chemical_formula_sum            'Cl4 Cu H4 K2 O2'
_chemical_name_mineral           Mitscherlichite
_chemical_name_systematic        'Potassium tetrachlorocuprate dihydrate'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.45
_cell_length_b                   7.45
_cell_length_c                   7.88
_cell_volume                     437.4
_exptl_crystal_density_meas      2.41
_cod_original_formula_sum        'H4 Cl4 Cu K2 O2'
_cod_database_code               1011065
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
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_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
K1 K1+ 4 d 0. 0.5 0.25 1. 0 d
Cl1 Cl1- 4 f 0.213 0.213 0. 1. 0 d
Cl2 Cl1- 4 g 0.217 -0.217 0. 1. 0 d
O1 O2- 4 e 0. 0. 0.32 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
K1+ 1.000
Cl1- -1.000
O2- -2.000
