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#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008247.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_1008247
_chemical_name_systematic          'COPPER HYDROGENPHOSPHATE HYDRATE'
_chemical_formula_structural       'CU (H P O4) (H2 O)'
_chemical_formula_sum            'Cu H3 O5 P'
_[local]_cod_chemical_formula_sum_orig 'H3 Cu O5 P'
_publ_section_title
;
Structure cristalline de l'orthophosphate monoacide de cuivre
monohydrate Cu (H P O~4~) (H~2~ O)
;
loop_
_publ_author_name                  'Boudjada, A'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    15
_journal_year                      1980
_journal_page_first                1083
_journal_page_last                 1090
_cell_length_a                     8.606(3)
_cell_length_b                     6.346(3)
_cell_length_c                     6.811(3)
_cell_angle_alpha                  90
_cell_angle_beta                   94.16(1)
_cell_angle_gamma                  90
_cell_volume                       371.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.18
_symmetry_space_group_name_H-M     'P 1 21/a 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  P5+    5.000
  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
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 b 0. 0. 0.5 1.  0 d
  P1    P5+    4 e 0.2349(1) 0.2989(2) 0.2250(1) 1.  0 d
  O1    O2-    4 e 0.1338(3) 0.1027(4) 0.2230(1) 1.  0 d
  O2    O2-    4 e 0.3409(3) 0.2972(5) 0.0555(3) 1.  0 d
  O3    O2-    4 e 0.3223(3) 0.3211(5) 0.4260(4) 1.  0 d
  O4    O2-    4 e 0.1227(3) 0.4960(5) 0.1918(4) 1.  1 d
  O5    O2-    4 e 0.4125(3) 0.7338(4) 0.3234(4) 1.  2 d
_refine_ls_R_factor_all            0.057
_cod_database_code 1008247