data_2013238
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i57
_journal_page_last  i58
_publ_section_title
;
KHCoP~2~O~7~.2H~2~O: a novel acidic pyrophosphate
;
loop_
_publ_author_name
  'Harcharras, Mohamed'
  'Goubitz, Kees'
  'Ennaciri, Abdelaziz'
  'Assaaoudi, Hassane'
  'Schenk, Henk'
_chemical_formula_moiety  'K Co (H P2 O7), 2H2 O'
_chemical_formula_sum  'H5 Co K O9 P2'
_chemical_formula_iupac  'K H Co P2 O7, 2H2 O'
_chemical_formula_weight  309.01
_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
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,1/2-z
  -x,1/2+y,-z
  -x,-y,-z
  1/2+x,+y,1/2-z
  1/2-x,1/2+y,1/2+z
  +x,1/2-y,+z
_cell_length_a  15.4724(15)
_cell_length_b  7.7881(8)
_cell_length_c  6.4942(6)
_cell_angle_alpha  90.000
_cell_angle_beta  90.000
_cell_angle_gamma  90.000
_cell_volume  782.56(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  250
_exptl_crystal_density_diffrn  2.623
_diffrn_ambient_temperature  293
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Co .30492(4) .75000 .56152(11) .0108(3) Uani ? ? 1.00000 ? ?
  K .53494(7) .75000 .61789(19) .0189(5) Uani ? ? 1.00000 ? ?
  P .13604(5) .56130(10) .36122(14) .0106(4) Uani ? ? 1.00000 ? ?
  O1 .1125(2) .75000 .2732(6) .0137(16) Uani ? ? 1.00000 ? ?
  O2 .07528(13) .5311(3) .5457(4) .0149(11) Uani ? ? 1.00000 ? ?
  H2 .018(3) .516(14) .494(18) .03500 Uiso ? ? .50000 ? ?
  O3 .11494(12) .4429(3) .1864(4) .0136(10) Uani ? ? 1.00000 ? ?
  O4 .22892(13) .5616(3) .4301(4) .0141(10) Uani ? ? 1.00000 ? ?
  O5w .3944(2) .75000 .3090(6) .0176(17) Uani ? ? 1.00000 ? ?
  H5w .404(3) .656(3) .218(5) .03500 Uiso ? ? 1.00000 ? ?
  O6w .2153(2) .75000 .8164(6) .0160(17) Uani ? ? 1.00000 ? ?
  H6w .233(3) .663(4) .912(5) .03500 Uiso ? ? 1.00000 ? ?
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
  Co .0105(3) .0087(3) .0133(3) .00000 -.0012(3) .00000
  K .0156(5) .0219(5) .0191(6) .00000 .0001(5) .00000
  P .0102(3) .0075(3) .0140(4) -.0005(3) .0003(4) -.0009(4)
  O1 .0180(16) .0101(12) .0132(19) .00000 -.0035(15) .00000
  O2 .0129(10) .0168(10) .0149(13) -.0013(8) .0005(10) .0004(11)
  O3 .0136(10) .0113(8) .0157(13) -.0019(9) -.0019(9) -.0041(10)
  O4 .0131(10) .0082(9) .0211(12) .0002(8) -.0034(10) -.0027(11)
  O5w .0247(18) .0140(14) .0141(19) .00000 .0044(16) .00000
  O6w .0172(17) .0115(14) .0193(19) .00000 -.0001(15) .00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Co O3 . '2 565' 2.110(2) yes
  Co O3 . 7 2.110(2) yes
  Co O4 . . 2.065(2) yes
  Co O4 . '8 565' 2.065(2) yes
  Co O5w . . 2.146(4) yes
  Co O6w . . 2.159(4) yes
  Co K . . 3.5778(12) ?
  K O3 . 7 2.798(2) ?
  K O3 . '2 565' 2.798(2) ?
  K O1 . '3 565' 2.809(4) ?
  K O6w . '3 566' 2.823(3) ?
  K O2 . '6 556' 2.840(3) ?
  K O2 . '3 566' 2.840(3) ?
  K O5w . . 2.958(4) ?
  P O1 '3 565' '3 565' 1.618(2) yes
  P O2 '3 565' '3 565' 1.541(2) yes
  P O3 '3 565' '3 565' 1.499(2) yes
  P O4 '3 565' '3 565' 1.505(2) yes
  O2 H2 '3 566' '3 566' .96(6) ?
  H2 H2 '3 566' 7 .61(9) ?
  O5w H5w . . 0.96(3) ?
  O5w H5w . '8 565' 0.96(3) ?
  O6w H6w . '8 565' 0.96(3) ?
  O6w H6w . . 0.96(3) ?