#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000099.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_1000099
_chemical_name_systematic          'Cobalt phosphinate chloride hydrate'
_chemical_formula_structural       'Co (H2 P O2) Cl (H2 O)'
_chemical_formula_sum              'H4 Cl Co O3 P'
_publ_section_title
;
Layer structure of (CoCl(H~2~PO~2~)) . H~2~O
;
loop_
_publ_author_name
  'Marcos, M D'
  'Ibanez, R'
  'Amoros, P'
  'Le Bail, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                1152
_journal_page_last                 1155
_cell_length_a                     7.416(4)
_cell_length_b                     13.082(7)
_cell_length_c                     9.483(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       920.0
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Co2+   2.000
  P1+    1.000
  Cl1-  -1.000
  O2-   -2.000
  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
  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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Co1   0.0127(1) -0.0011(1) -0.0010(1) 0.0198(1) 0.0003(1) 0.0130(1)
  P1    0.0138(1) -0.0004(1) 0.0005(1) 0.0158(2) .0000(1) 0.0151(1)
  Cl1   0.0169(1) 0.0009(1) 0.0028(1) 0.0205(2) 0.0002(1) 0.0186(1)
  O1    0.0133(4) 0.0018(3) 0.0003(3) 0.0214(5) -0.0016(3) 0.0152(4)
  O2    0.0181(5) -0.0023(4) -0.0020(4) 0.0302(6) 0.0028(4) 0.0192(4)
  O3    0.0151(4) -0.0051(4) 0.0024(3) 0.0260(6) -0.0005(4) 0.0184(4)
_refine_ls_R_factor_all            0.025