#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009039.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_1009039
_chemical_name_systematic          'Cobalt hydrogenphosphate(III) hydrate'
_chemical_formula_structural       'Co (H P O3) (H2 O)'
_chemical_formula_sum            'Co H3 O4 P'
_[local]_cod_chemical_formula_sum_orig 'H3 Co O4 P'
_publ_section_title
;
Two new cobalt(II) compounds exhibiting weak ferromagnetism: magnetic
susceptibility study of Co H P O3 . H2 O and Co Cl (H2 P O2) . (H2 O)
and crystal structure of Co H P O3 . H2 O
;
loop_
_publ_author_name
  'Sapina, F'
  'Gomez-Romero, P'
  'Marcos, M D'
  'Amoros, P'
  'Ibanez, R'
  'Beltran, D'
  'Navarro, R'
  'Rillo, C'
  'Lera, F'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    26
_journal_year                      1989
_journal_page_first                603
_journal_page_last                 617
_cell_length_a                     8.984(2)
_cell_length_b                     7.918(2)
_cell_length_c                     10.139(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       721.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_Int_Tables_number        29
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Co2+   2.000
  P3+    3.000
  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+   4 a 0.09382(9) 0.1250(1) 0.08 1.  0 d
  Co2   Co2+   4 a -0.0952 -0.1302(1) -0.06374(8) 1.  0 d
  P1    P3+    4 a 0.2465(2) -0.2304(2) -0.0232(2) 1.  0 d
  P2    P3+    4 a 0.0921(1) 0.1325(2) -0.2430(2) 1.  0 d
  O1    O2-    4 a 0.0602(6) 0.3826(6) 0.1242(5) 1.  2 d
  O2    O2-    4 a -0.0654(5) -0.3811(6) -0.1089(4) 1.  2 d
  O3    O2-    4 a 0.1128(5) -0.1352(5) 0.0272(4) 1.  0 d
  O4    O2-    4 a 0.2696(5) -0.4014(6) 0.0402(4) 1.  0 d
  O5    O2-    4 a -0.1113(4) 0.1215(5) -0.0153(5) 1.  0 d
  O6    O2-    4 a 0.1862(5) 0.1521(6) -0.1179(4) 1.  0 d
  O7    O2-    4 a 0.3134(5) 0.1594(6) 0.1347(4) 1.  0 d
  O8    O2-    4 a -0.0061(4) 0.0368(4) 0.2540(4) 1.  0 d
  H1    H1+    4 a 0.220(6) -0.267(8) -0.161(7) 1.  0 d
  H2    H1+    4 a -0.010(6) 0.280(6) -0.252(7) 1.  0 d
  H3    H1+    4 a 0.114(8) 0.46(1) 0.104(7) 1.  0 d
  H4    H1+    4 a -0.045(8) 0.404(9) 0.107(7) 1.  0 d
  H5    H1+    4 a -0.136(7) -0.44(1) -0.071(6) 1.  0 d
  H6    H1+    4 a 0.059(7) 0.395(8) 0.314(6) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1009039