#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012914.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_2012914
loop_
_publ_author_name
'Kuratieva, Natalia V.'
'Naumova, Marina I.'
'Naumov, Dmitry Yu.'
_publ_section_title
;
Hexaaquacobalt(II) bis(hypophosphite) and hexaaquacobalt(II)/nickel(II)
(0.5/0.5) bis(hypophosphite)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i129
_journal_page_last               i131
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co0.5 Ni0.5 (H2 O)6] (H2 P O2)2'
_chemical_formula_moiety         '[Co0.5 Ni0.5 (H2 O)6] (H2 P O2)2'
_chemical_formula_structural     '[Co0.5 Ni0.5 (H2 O)6] (H2 P O2)2'
_chemical_formula_sum            'Co0.5 H16 Ni0.5 O10 P2'
_chemical_formula_weight         296.89
_chemical_name_common
;
hexaaquacobalt(II)/nickel(II) hypophosphite
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3111(13)
_cell_length_b                   10.3111(13)
_cell_length_c                   20.346(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2163.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.823
_[local]_cod_cif_authors_sg_H-M  'I 41/a c d'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.0000 0.2500 0.1250 0.0293(2) Uani d SP 0.50 . . Co
Ni1 0.0000 0.2500 0.1250 0.0293(2) Uani d SP 0.50 . . Ni
P1 0.24135(6) 0.0000 0.2500 0.0319(2) Uani d S 1 . . P
O1 0.16368(12) 0.08744(12) 0.29460(5) 0.0349(4) Uani d . 1 . . O
H1 0.3229(16) -0.0665(17) 0.2876(7) 0.023(4) Uiso d . 1 . . H
O1W 0.0000 0.2500 0.22614(10) 0.0516(6) Uani d S 1 . . O
H1W 0.049(3) 0.200(2) 0.2487(15) 0.071(8) Uiso d . 1 . . H
O2W 0.00205(18) 0.05080(15) 0.12382(10) 0.0548(5) Uani d . 1 . . O
H2W 0.048(2) 0.014(2) 0.1409(8) 0.033(6) Uiso d . 1 . . H
H3W -0.052(2) 0.015(2) 0.1052(9) 0.048(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0286(2) 0.0286(2) 0.0308(3) -0.00289(14) 0.000 0.000
Ni1 0.0286(2) 0.0286(2) 0.0308(3) -0.00289(14) 0.000 0.000
P1 0.0254(5) 0.0357(6) 0.0346(4) 0.000 0.000 -0.0102(2)
O1 0.0337(7) 0.0355(7) 0.0355(6) 0.0003(5) 0.0017(5) -0.0104(5)
O1W 0.054(2) 0.068(2) 0.0326(10) 0.0296(11) 0.000 0.000
O2W 0.0648(11) 0.0279(8) 0.0718(10) -0.0053(7) -0.0441(8) 0.0039(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1W . 2.058(2) yes
Co1 O2W . 2.0542(16) yes
Ni1 O1W . 2.058(2) no
Ni1 O2W . 2.0542(16) no
P1 O1 . 1.5092(12) yes
P1 H1 . 1.328(15) yes
O1W H1W . 0.86(3) no
O2W H2W . 0.70(2) no
O2W H3W . 0.77(2) no