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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008495.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_1008495
loop_
_publ_author_name
'Marcos, M D'
'Ibanez, R'
'Amoros, P'
'Le Bail, A'
_publ_section_title
;
Layer structure of (CoCl(H₂PO₂)) . H₂O
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1152
_journal_page_last               1155
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     'Co (H2 P O2) Cl (H2 O)'
_chemical_formula_sum            'Cl Co H4 O3 P'
_chemical_name_systematic        'Cobalt phosphinate chloride hydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.416(4)
_cell_length_b                   13.082(7)
_cell_length_c                   9.483(5)
_cell_volume                     920.0
_refine_ls_R_factor_all          0.025
_cod_duplicate_entry             1000099
_cod_original_formula_sum        'H4 Cl Co O3 P'
_cod_database_code               1008495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,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
Co1 Co2+ 8 c 0.11761(3) 0.50057(2) 0.14499(2) 1. 0 d
P1 P1+ 8 c 0.22495(5) 0.15392(3) 0.38784(4) 1. 0 d
Cl1 Cl1- 8 c 0.87924(5) 0.39750(3) 0.26525(4) 1. 0 d
O1 O2- 8 c 0.0858(2) 0.0871(1) 0.4626(1) 1. 0 d
O2 O2- 8 c 0.6960(2) 0.0943(1) 0.4568(1) 1. 0 d
O3 O2- 8 c 0.3775(2) 0.0965(1) 0.3168(1) 1. 0 d
H1 H1+ 8 c 0.285(4) 0.211(2) 0.478(3) 1. 0 d
H2 H1+ 8 c 0.137(4) 0.212(2) 0.306(3) 1. 0 d
H3 H1+ 8 c 0.577(5) 0.089(2) 0.432(4) 1. 0 d
H4 H1+ 8 c 0.699(5) 0.098(2) 0.551(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P1+ 1.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
