#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012741.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_2012741
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i79
_journal_page_last  i81
_publ_section_title
;
KZnHP~2~O~7~.2H~2~O and KMnHP~2~O~7~.2H~2~O: acid pyrophosphate
metallates(II) with layer structures
;
loop_
_publ_author_name
  'Assaaoudi, Hassane'
  'Ennaciri, Abdelaziz'
  'Harcharras, Mohamed'
  'El Bali, Brahim'
  'Reinauer, Felix'
  'Glaum, Robert'
  'Rulmont, Andr\'e'
  'Spirlet, Marie-Rose'
_chemical_formula_sum  'H5 K O9 P2 Zn'
_chemical_formula_structural  'K Zn (H P2 O7) (H2 O)2'
_chemical_formula_iupac  'K Zn (H P2 O7) (H2 O)2'
_chemical_formula_weight  315.45
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  15.4727(12)
_cell_length_b  7.7820(9)
_cell_length_c  6.5009(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  782.76(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.677
_diffrn_ambient_temperature  293(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
  Zn1 0.69589(3) 0.2500 0.56130(7) 0.0102(2) Uani d S 1 . . Zn
  K1 0.96483(6) 0.2500 -0.11827(15) 0.0195(3) Uani d S 1 . . K
  P1 0.86388(5) 0.06111(9) 0.36065(11) 0.0088(2) Uani d . 1 . . P
  O1 0.88760(19) 0.2500 0.2742(5) 0.0124(6) Uani d S 1 . . O
  O2 0.92463(13) 0.0311(3) 0.5454(3) 0.0148(5) Uani d . 1 . . O
  H2 0.9717 -0.0006 0.4944 0.02(2) Uiso d PR 0.50 . . H
  O3 0.88466(13) -0.0567(3) 0.1842(3) 0.0141(5) Uani d . 1 . . O
  O4 0.77097(13) 0.0615(3) 0.4290(3) 0.0140(5) Uani d . 1 . . O
  O5W 0.8937(2) -0.2500 0.8113(5) 0.0173(7) Uani d S 1 . . O
  H5W 0.895(3) -0.158(6) 0.733(7) 0.041(12) Uiso d . 1 . . H
  O6W 0.7156(2) -0.2500 0.3182(5) 0.0158(7) Uani d S 1 . . O
  H6W 0.734(3) -0.168(6) 0.386(7) 0.045(13) 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
  Zn1 0.0093(3) 0.0096(3) 0.0117(3) 0.000 0.00099(19) 0.000
  K1 0.0153(5) 0.0267(6) 0.0165(5) 0.000 0.0003(4) 0.000
  P1 0.0087(4) 0.0076(4) 0.0101(4) -0.0001(3) 0.0008(3) -0.0023(3)
  O1 0.0161(15) 0.0079(14) 0.0131(14) 0.000 0.0050(12) 0.000
  O2 0.0131(11) 0.0194(11) 0.0120(11) 0.0023(9) -0.0017(9) 0.0015(9)
  O3 0.0115(10) 0.0139(10) 0.0170(11) 0.0003(8) 0.0007(9) -0.0053(9)
  O4 0.0095(11) 0.0117(10) 0.0208(12) -0.0011(9) 0.0024(9) -0.0048(9)
  O5W 0.0237(17) 0.0164(15) 0.0118(15) 0.000 0.0053(14) 0.000
  O6W 0.0179(16) 0.0121(15) 0.0173(17) 0.000 0.0037(14) 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
  Zn1 O4 7_565 2.059(2) ?
  Zn1 O4 . 2.059(2) yes
  Zn1 O3 2_655 2.111(2) yes
  Zn1 O3 8_766 2.111(2) ?
  Zn1 O5W 2_654 2.136(3) yes
  Zn1 O6W 2_655 2.160(3) yes
  Zn1 K1 6_556 3.5942(11) ?
  K1 O3 3_755 2.805(2) ?
  K1 O3 5_755 2.805(2) ?
  K1 O1 . 2.817(3) ?
  K1 O6W 2_654 2.822(3) ?
  K1 O2 1_554 2.841(2) ?
  K1 O2 7_564 2.841(2) ?
  K1 O5W 5_756 2.963(4) ?
  K1 O3 7_565 3.332(2) ?
  K1 O3 . 3.332(2) ?
  K1 Zn1 6_656 3.5942(11) ?
  K1 P1 . 3.7807(12) ?
  K1 P1 7_565 3.7807(12) ?
  P1 O3 . 1.503(2) yes
  P1 O4 . 1.505(2) yes
  P1 O2 . 1.543(2) yes
  P1 O1 . 1.6160(14) yes
  O1 P1 7_565 1.6160(14) ?
  O2 K1 1_556 2.841(2) ?
  O3 Zn1 2_654 2.111(2) ?
  O3 K1 5_755 2.805(2) ?
  O5W Zn1 2_655 2.136(3) ?
  O5W K1 5_756 2.963(4) ?
  O6W Zn1 2_654 2.160(3) ?
  O6W K1 2_655 2.822(3) ?