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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310453
loop_
_publ_author_name
'Morosin, B.'
_publ_section_title
;
 An X-ray diffraction study on nickel(II) chloride dihydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              630
_journal_page_last               634
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'Cl2 H4 Ni O2'
_chemical_name_systematic        'Ni Cl2 (H2 O)2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.246
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9093
_cell_length_b                   6.8858
_cell_length_c                   8.8298
_cell_volume                     419.764
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Morosin_ACCRA9_1967_1400.cif
_cod_data_source_block           H4Cl2Ni1O2
_cod_original_cell_volume        419.7643
_cod_original_sg_symbol_Hall     '-C 2y (x,y,-x+z)'
_cod_original_formula_sum        'H4 Cl2 Ni1 O2'
_cod_database_code               2310453
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cl2 Cl-1 0.4896 0 0.2554 1 0.0
O1 O-2 0.2106 0.2121 0.4815 1 0.0
Ni1 Ni+2 0.25 0.25 0.25 1 0.0
Cl1 Cl-1 0.0109 0 0.2034 1 0.0
