#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008433.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_2008433
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  521
_journal_page_last  523
_publ_section_title
;
K~2~[MoO~3~(C~2~O~4~)]^.^H~2~O
;
loop_
_publ_author_name
  'Xing, Yong-Heng'
  'Wang, Zuo'
  'Xu, Ji-Qing'
  'Li, Dong-Mei'
  'Wang, Ren-Zhang'
  'Bu, Wei-Ming'
  'Ye, Ling'
  'Xing Yan'
  'Yong-Hua Lin'
  'Heng-Qing Jia'
_chemical_formula_moiety  'K2 Mo O8 C2 H2'
_chemical_formula_sum  'C2 H2 K2 Mo O8'
_chemical_formula_structural  'K2 [Mo O3 (C2 O4) ] H2 O'
_chemical_formula_iupac  'K2 [Mo O3 (C2 O4) ].H2 O'
_chemical_formula_weight  328.18
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.5130(10)
_cell_length_b  12.740(2)
_cell_length_c  8.6800(10)
_cell_angle_alpha  90.00
_cell_angle_beta  95.67(2)
_cell_angle_gamma  90.00
_cell_volume  826.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.637
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0358
_refine_ls_wR_factor_obs  0.1034
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mo 0.55306(4) 0.76678(3) 0.05619(5) 0.0149(2) Uani d . 1 . Mo
  K1 0.36217(14) 1.01365(8) 0.22857(14) 0.0278(3) Uani d . 1 . K
  K2 -0.10505(13) 0.87695(10) 0.3184(2) 0.0364(4) Uani d . 1 . K
  O1 0.5200(4) 0.7813(3) -0.1796(4) 0.0227(8) Uani d . 1 . O
  O2 0.4089(4) 0.6248(2) 0.0241(4) 0.0216(7) Uani d D 1 . O
  O3 0.3126(4) 0.8151(2) 0.0854(4) 0.0258(8) Uani d D 1 . O
  O4 0.6092(4) 0.8925(3) 0.1226(4) 0.0250(8) Uani d . 1 . O
  O5 0.1705(4) 0.5624(3) 0.0098(6) 0.0394(10) Uani d D 1 . O
  O6 0.0711(5) 0.7596(4) 0.0963(8) 0.0558(15) Uani d D 1 . O
  O7 0.7209(4) 0.6944(3) 0.0815(5) 0.0316(9) Uani d . 1 . O
  C1 0.2084(6) 0.7447(4) 0.0778(8) 0.0263(12) Uani d D 1 . C
  C2 0.2640(5) 0.6333(4) 0.0364(6) 0.0202(10) Uani d D 1 . C
  OW 0.0385(6) 1.0658(4) 0.1621(6) 0.0543(12) Uani d . 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
  Mo 0.0087(2) 0.0147(3) 0.0213(4) -0.00056(11) 0.0019(2) 0.00019(15)
  K1 0.0259(5) 0.0160(5) 0.0421(8) -0.0021(4) 0.0064(5) 0.0000(5)
  K2 0.0153(5) 0.0412(7) 0.0527(9) 0.0032(4) 0.0031(5) -0.0048(6)
  O1 0.0179(15) 0.026(2) 0.023(2) -0.0003(13) -0.0009(14) 0.0019(15)
  O2 0.0085(12) 0.0155(15) 0.040(2) 0.0010(11) -0.0024(13) -0.0046(15)
  O3 0.0086(12) 0.016(2) 0.052(2) 0.0000(11) 0.0007(14) -0.005(2)
  O4 0.0136(13) 0.021(2) 0.040(2) -0.0053(12) -0.0007(14) -0.002(2)
  O5 0.0138(15) 0.024(2) 0.080(3) -0.0083(14) 0.000(2) -0.003(2)
  O6 0.010(2) 0.040(3) 0.119(5) -0.0035(15) 0.016(2) -0.021(3)
  O7 0.0101(14) 0.028(2) 0.057(3) 0.0034(13) 0.0057(15) 0.004(2)
  C1 0.011(2) 0.021(2) 0.047(4) 0.002(2) 0.000(2) -0.003(2)
  C2 0.015(2) 0.016(2) 0.029(3) -0.001(2) 0.000(2) -0.001(2)
  OW 0.035(2) 0.054(3) 0.073(3) 0.009(2) -0.001(2) -0.002(3)
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
  Mo O7 . 1.560(3) yes
  Mo O4 . 1.739(3) yes
  Mo O3 . 1.949(3) yes
  Mo O1 . 2.046(4) yes
  Mo O2 . 2.113(3) yes
  Mo O1 4_576 2.410(4) yes
  Mo C1 . 2.630(5) no
  Mo K2 1_655 3.5488(14) no
  Mo K1 2_645 3.7497(13) no
  Mo K1 . 3.8225(12) no
  Mo K1 3_675 3.8277(12) no
  Mo K2 4_675 3.9060(14) no
  K1 OW . 2.532(5) yes
  K1 O4 . 2.648(3) yes
  K1 O1 3_675 2.804(4) yes
  K1 O3 . 2.826(3) yes
  K1 O7 2_655 2.935(4) yes
  K1 O2 2_655 2.973(4) yes
  K1 O2 4_576 3.104(4) yes
  K1 O5 4_576 3.109(5) yes
  K1 O4 3_675 3.301(4) yes
  K1 C2 4_576 3.402(5) no
  K1 Mo 2_655 3.7497(13) no
  K2 O4 1_455 2.611(4) yes
  K2 O5 4_576 2.639(4) yes
  K2 O5 2 2.862(4) yes
  K2 O6 . 2.865(5) yes
  K2 O7 4_476 2.888(4) yes
  K2 OW . 3.014(5) yes
  K2 O6 4_576 3.157(6) yes
  K2 C2 4_576 3.201(5) no
  K2 O7 1_455 3.288(4) yes
  K2 C1 4_576 3.460(6) no
  K2 Mo 1_455 3.5488(14) no
  K2 Mo 4_476 3.9060(14) no
  O1 Mo 4_575 2.410(4) no
  O1 K1 3_675 2.804(4) no
  O2 C2 . 1.109(5) no
  O2 K1 2_645 2.973(4) no
  O2 K1 4_575 3.104(4) no
  O3 C1 . 1.188(6) no
  O4 K2 1_655 2.611(4) no
  O4 K1 3_675 3.301(4) no
  O5 C2 . 1.154(6) no
  O5 K2 4_575 2.639(4) no
  O5 K2 2_545 2.862(4) no
  O5 K1 4_575 3.109(5) no
  O6 C1 . 1.076(6) no
  O6 K2 4_575 3.157(6) no
  O7 K2 4_675 2.888(4) no
  O7 K1 2_645 2.935(4) no
  O7 K2 1_655 3.288(4) no
  C1 C2 . 1.533(6) no
  C1 K2 4_575 3.460(6) no
  C2 K2 4_575 3.201(5) no
  C2 K1 4_575 3.402(5) no