#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012675.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_2012675
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i55
_journal_page_last  i60
_publ_section_title
;
Copper(II) hypophosphite: the \a- and \b-forms at 270 and 100 K,
and the \g-form at 270 K
;
loop_
_publ_author_name
  'Naumov, Dmitry Yu.'
  'Naumova, Marina I.'
  'Kuratieva, Natalia V.'
  'Boldyreva, Elena V.'
  'Howard, Judith A. K.'
_chemical_name_common  'Copper(II) Hypophosphite'
_chemical_formula_moiety  'Cu 2+, 2H2 O2 P 1-'
_chemical_formula_sum  'Cu H4 O4 P2'
_chemical_formula_structural  'Cu (H2 P O2)2'
_chemical_formula_iupac  'Cu (H2 P O2)2'
_chemical_formula_weight  193.51
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P m m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z'
  '-x, y, -z'
  'x+1/2, -y, -z'
  '-x, -y, -z'
  'x-1/2, y, -z'
  'x, -y, z'
  '-x-1/2, y, z'
_cell_length_a  6.6738(6)
_cell_length_b  5.4133(5)
_cell_length_c  7.1954(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  259.95(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  270(2)
_exptl_crystal_density_diffrn  2.472
_diffrn_ambient_temperature  270(2)
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
  Cu1 0.0000 0.5000 0.0000 0.01590(16) Uani d S 1 . . Cu
  P1 0.2500 0.0000 -0.1476(2) 0.0364(4) Uani d S 1 . . P
  H1A 0.414(5) 0.0000 -0.259(3) 0.044 Uiso calc SPR 0.50 . . H
  H1B 0.086(5) 0.0000 -0.259(3) 0.044 Uiso calc SPR 0.50 . . H
  O1 0.2500 0.2382(4) -0.0362(3) 0.0340(7) Uani d S 1 . . O
  P2 0.2500 0.5000 0.36694(19) 0.0310(4) Uani d S 1 . . P
  H2A 0.2500 0.292(5) 0.484(3) 0.037 Uiso calc SPR 0.50 . . H
  H2B 0.2500 0.708(5) 0.484(3) 0.037 Uiso calc SPR 0.50 . . H
  O2 0.0560(3) 0.5000 0.2659(3) 0.0246(6) Uani d S 1 . . O
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
  Cu1 0.0104(3) 0.0149(2) 0.0224(3) 0.000 0.0008(3) 0.000
  P1 0.0614(13) 0.0170(6) 0.0308(8) 0.000 0.000 0.000
  O1 0.0481(18) 0.0155(11) 0.0385(16) 0.000 0.000 -0.0053(12)
  P2 0.0165(8) 0.0544(9) 0.0220(7) 0.000 0.000 0.000
  O2 0.0101(12) 0.0419(15) 0.0219(12) 0.000 -0.0021(10) 0.000
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
  Cu1 O1 . 2.2046(14) yes
  Cu1 O2 . 1.949(2) yes
  P1 O1 . 1.518(2) yes
  P1 H1A . 1.3585 no
  P2 O2 . 1.485(2) yes
  P2 H2A . 1.4058 no