#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012742.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_2012742
_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 Mn O9 P2'
_chemical_formula_structural  'K Mn (H P2 O7) (H2 O)2'
_chemical_formula_iupac  'K Mn (H P2 O7) (H2 O)2'
_chemical_formula_weight  305.02
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
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  15.7186(5)
_cell_length_b  7.8706(5)
_cell_length_c  6.5297(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  807.82(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.508
_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
  K 0.96310(2) 0.2500 -0.11760(5) 0.02138(6) Uani d S 1 . . K
  Mn 0.694614(11) 0.2500 0.55922(3) 0.01119(4) Uani d S 1 . . Mn
  P 0.866688(13) 0.06286(3) 0.36102(3) 0.01013(5) Uani d . 1 . . P
  O1 0.88963(6) 0.2500 0.27658(14) 0.01411(15) Uani d S 1 . . O
  O2 0.92618(5) 0.03270(10) 0.54532(10) 0.01680(12) Uani d . 1 . . O
  H2 0.968(2) 0.008(6) 0.509(6) 0.032(9) Uiso d P 0.50 . . H
  O3 0.88784(5) -0.05244(9) 0.18429(11) 0.01651(12) Uani d . 1 . . O
  O4 0.77556(4) 0.06125(8) 0.42890(11) 0.01586(12) Uani d . 1 . . O
  O5W 0.89678(8) -0.2500 0.80036(17) 0.02169(19) Uani d S 1 . . O
  H5W 0.8989(13) -0.174(2) 0.721(3) 0.038(5) Uiso d . 1 . . H
  O6W 0.71626(7) -0.2500 0.33230(17) 0.01878(17) Uani d S 1 . . O
  H6W 0.7320(13) -0.167(2) 0.390(3) 0.039(5) 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
  K 0.01792(12) 0.02820(14) 0.01803(11) 0.000 0.00050(9) 0.000
  Mn 0.00991(7) 0.01041(7) 0.01323(7) 0.000 0.00147(5) 0.000
  P 0.00958(8) 0.00877(8) 0.01204(8) 0.00040(6) 0.00046(6) -0.00204(6)
  O1 0.0171(4) 0.0103(3) 0.0149(4) 0.000 0.0045(3) 0.000
  O2 0.0159(3) 0.0210(3) 0.0135(2) 0.0030(2) -0.0022(2) 0.0016(2)
  O3 0.0142(2) 0.0155(3) 0.0198(3) 0.0003(2) 0.0011(2) -0.0091(2)
  O4 0.0114(2) 0.0127(2) 0.0234(3) -0.00065(19) 0.0044(2) -0.0040(2)
  O5W 0.0293(5) 0.0195(4) 0.0162(4) 0.000 0.0069(4) 0.000
  O6W 0.0208(4) 0.0138(4) 0.0217(4) 0.000 0.0031(4) 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
  K O1 . 2.8211(10) ?
  K O6W 2_654 2.8382(12) ?
  K O3 3_755 2.8456(7) ?
  K O3 5_755 2.8456(7) ?
  K O2 1_554 2.8472(8) ?
  K O2 7_564 2.8472(8) ?
  K O5W 5_756 3.0236(13) ?
  K O3 7_565 3.3093(8) ?
  K O3 . 3.3093(8) ?
  K Mn 6_656 3.6590(4) ?
  K P 7_565 3.7727(4) ?
  K P . 3.7727(4) ?
  Mn O4 7_565 2.1330(7) ?
  Mn O4 . 2.1330(7) yes
  Mn O3 2_655 2.1828(7) yes
  Mn O3 8_766 2.1828(7) ?
  Mn O5W 2_654 2.2183(11) yes
  Mn O6W 2_655 2.2676(11) yes
  Mn K 6_556 3.6590(4) ?
  P O4 . 1.4995(7) yes
  P O3 . 1.5052(7) yes
  P O2 . 1.5424(7) yes
  P O1 . 1.6136(4) yes
  P H2 . 1.91(4) ?
  O1 P 7_565 1.6136(4) ?
  O2 K 1_556 2.8472(8) ?
  O2 H2 . 0.72(4) ?
  O3 Mn 2_654 2.1828(7) ?
  O3 K 5_755 2.8456(7) ?
  O5W Mn 2_655 2.2183(11) ?
  O5W K 5_756 3.0236(13) ?
  O6W Mn 2_654 2.2676(11) ?
  O6W K 2_655 2.8382(12) ?
_cod_database_code 2012742