#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202342.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_2202342
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m666
_journal_page_last  m668
_publ_section_title
;
Pentapotassium dicitrato(4-)manganate(III) pentahydrate
;
loop_
_publ_author_name
  'Zhao, Rui'
  'Deng, Yuan-Fu'
  'Zhou, Zhao-Hui'
  'Ng, Seik Weng'
_chemical_formula_moiety  '5K 1+, C12 H8 O14 Mn 5-, 5H2 O'
_chemical_formula_sum  'C12 H18 K5 Mn O19'
_chemical_formula_iupac  'K5 [Mn (C6 H4 O7)2], 5H2O'
_chemical_formula_weight  716.70
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.8304(4)
_cell_length_b  9.2270(5)
_cell_length_c  20.1970(10)
_cell_angle_alpha  78.2940(10)
_cell_angle_beta  82.7340(10)
_cell_angle_gamma  74.8920(10)
_cell_volume  1199.70(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.984
_diffrn_ambient_temperature  298(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
  Mn1 0.5000 0.5000 0.5000 0.0125(3) Uani d S 1 . . Mn
  Mn2 0.5000 1.0000 1.0000 0.0128(3) Uani d S 1 . . Mn
  K1 0.0148(2) 0.24560(10)
  0.48527(6) 0.0246(3) Uani d . 1 . . K
  K2 0.6141(2) 0.12630(10)
  0.41473(6) 0.0299(3) Uani d . 1 . . K
  K3 0.0223(2) 0.73510(10)
  0.99095(6) 0.0230(3) Uani d . 1 . . K
  K4 0.6042(2) 0.63500(10)
  0.91827(6) 0.0248(3) Uani d . 1 . . K
  K5 -0.0623(2) 0.7180(2) 0.74286(7) 0.0339(4) Uani d . 1 . . K
  O1 0.3467(5) 0.3396(4) 0.5165(2) 0.0200(10)
  Uani d . 1 . . O
  O2 0.2684(5) 0.1699(4) 0.6034(2) 0.0260(10)
  Uani d . 1 . . O
  O3 0.3165(5) 0.5940(4) 0.5845(2) 0.0190(10)
  Uani d . 1 . . O
  O4 0.3129(5) 0.6274(4) 0.6901(2) 0.0250(10)
  Uani d . 1 . . O
  O5 0.6660(4) 0.3660(4) 0.5646(2) 0.0160(10)
  Uani d . 1 . . O
  O6 0.7124(6) 0.0267(4) 0.5438(2) 0.0290(10)
  Uani d . 1 . . O
  O7 0.9521(6) -0.0674(5) 0.6161(2) 0.0370(10)
  Uani d . 1 . . O
  O8 0.3637(5) 0.8303(4) 1.0157(2) 0.0210(10)
  Uani d . 1 . . O
  O9 0.2892(5) 0.6596(4) 1.1023(2) 0.0240(10)
  Uani d . 1 . . O
  O10 0.2946(5) 1.0862(4) 1.0850(2) 0.0210(10)
  Uani d . 1 . . O
  O11 0.1263(5) 1.0541(4) 1.1858(2) 0.0300(10)
  Uani d . 1 . . O
  O12 0.6667(5) 0.8751(4) 1.0664(2) 0.0150(10)
  Uani d . 1 . . O
  O13 0.7256(6) 0.5305(4) 1.0450(2) 0.0290(10)
  Uani d . 1 . . O
  O14 0.9684(5) 0.4361(5) 1.1155(2) 0.0330(10)
  Uani d . 1 . . O
  O1w 0.1989(8) 0.4192(6) 0.3745(2) 0.0570(10)
  Uani d . 1 . . O
  O2w 0.1306(7) 0.5843(6) 0.2419(2) 0.0460(10)
  Uani d . 1 . . O
  O3w 0.2448(6) 0.8773(5) 0.8755(2) 0.0350(10)
  Uani d . 1 . . O
  O4w 0.5237(6) 0.7440(6) 0.7708(3) 0.062(2) Uani d . 1 . . O
  O5w 0.1177(8) 0.1365(6) 0.7393(2) 0.057(2) Uani d . 1 . . O
  C1 0.3738(7) 0.2580(6) 0.5757(3) 0.0190(10)
  Uani d . 1 . . C
  C2 0.5443(7) 0.2830(6) 0.6125(2) 0.0150(10)
  Uani d . 1 . . C
  C3 0.4487(7) 0.3755(5) 0.6692(2) 0.0170(10)
  Uani d . 1 . . C
  C4 0.3506(7) 0.5431(6) 0.6462(2) 0.0160(10)
  Uani d . 1 . . C
  C5 0.6788(8) 0.1327(6) 0.6445(3) 0.0210(10)
  Uani d . 1 . . C
  C6 0.7889(7) 0.0233(6) 0.5972(3) 0.0200(10)
  Uani d . 1 . . C
  C7 0.3925(7) 0.7478(6) 1.0758(2) 0.0160(10)
  Uani d . 1 . . C
  C8 0.5535(7) 0.7823(6) 1.1133(2) 0.0160(10)
  Uani d . 1 . . C
  C9 0.4351(7) 0.8705(6) 1.1688(2) 0.0190(10)
  Uani d . 1 . . C
  C10 0.2750(7) 1.0141(6) 1.1448(3) 0.0170(10)
  Uani d . 1 . . C
  C11 0.6965(8) 0.6359(6) 1.1459(3) 0.0210(10)
  Uani d . 1 . . C
  C12 0.8065(7) 0.5261(6) 1.0985(2) 0.0190(10)
  Uani d . 1 . . C
  H1w1 0.3011 0.3204 0.3824 0.068 Uiso d . 1 . . H
  H1w2 0.2245 0.4787 0.4060 0.068 Uiso d . 1 . . H
  H2w1 0.1969 0.5912 0.1959 0.055 Uiso d . 1 . . H
  H2w2 0.1988 0.4830 0.2665 0.055 Uiso d . 1 . . H
  H3w1 0.2531 0.9790 0.8782 0.042 Uiso d . 1 . . H
  H3w2 0.2012 0.8738 0.8320 0.042 Uiso d . 1 . . H
  H4w1 0.4724 0.6743 0.7512 0.074 Uiso d . 1 . . H
  H4w2 0.4415 0.8472 0.7607 0.074 Uiso d . 1 . . H
  H5w1 0.1787 0.1554 0.6929 0.069 Uiso d . 1 . . H
  H5w2 0.0250 0.0716 0.7392 0.069 Uiso d . 1 . . H
  H3a 0.3466 0.3279 0.6961 0.020 Uiso calc R 1 . . H
  H3b 0.5538 0.3680 0.6987 0.020 Uiso calc R 1 . . H
  H5a 0.5954 0.0804 0.6786 0.025 Uiso calc R 1 . . H
  H5b 0.7801 0.1553 0.6678 0.025 Uiso calc R 1 . . H
  H9a 0.3691 0.8025 1.2017 0.023 Uiso calc R 1 . . H
  H9b 0.5319 0.8982 1.1921 0.023 Uiso calc R 1 . . H
  H11a 0.7978 0.6634 1.1673 0.025 Uiso calc R 1 . . H
  H11b 0.6185 0.5823 1.1815 0.025 Uiso calc R 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
  Mn1 0.0131(5) 0.0116(6) 0.0125(5) -0.0013(4) -0.0029(4) -0.0020(4)
  Mn2 0.0122(5) 0.0119(6) 0.0132(6) -0.0010(4) -0.0029(4) -0.0011(4)
  K1 0.0187(6) 0.0269(7) 0.0289(7) -0.0025(5) -0.0027(5) -0.0100(5)
  K2 0.0382(7) 0.0224(7) 0.0324(7) -0.0119(6) -0.0056(6) -0.0048(6)
  K3 0.0177(6) 0.0223(7) 0.0287(7) -0.0018(5) -0.0018(5) -0.0080(5)
  K4 0.0295(6) 0.0206(7) 0.0256(7) -0.0050(5) -0.0058(5) -0.0065(5)
  K5 0.0281(6) 0.0319(8) 0.0409(8) -0.0026(6) 0.0050(5) -0.0153(6)
  O1 0.022(2) 0.022(2) 0.017(2) -0.009(2) -0.0060(10)
  -0.001(2)
  O2 0.032(2) 0.025(2) 0.026(2) -0.017(2) -0.001(2) -0.002(2)
  O3 0.021(2) 0.015(2) 0.018(2) 0.003(2) -0.004(2) -0.006(2)
  O4 0.030(2) 0.023(2) 0.023(2) -0.001(2) -0.002(2) -0.013(2)
  O5 0.012(2) 0.018(2) 0.016(2) -0.0010(10)
  -0.0040(10)
  0.000(2)
  O6 0.036(2) 0.025(2) 0.023(2) 0.004(2) -0.008(2) -0.010(2)
  O7 0.028(2) 0.032(3) 0.045(3) 0.011(2) -0.011(2) -0.015(2)
  O8 0.023(2) 0.020(2) 0.019(2) -0.007(2) -0.009(2) 0.002(2)
  O9 0.028(2) 0.020(2) 0.026(2) -0.014(2) -0.001(2) 0.000(2)
  O10 0.023(2) 0.013(2) 0.020(2) 0.001(2) 0.002(2) 0.002(2)
  O11 0.024(2) 0.034(3) 0.024(2) 0.001(2) 0.004(2) -0.004(2)
  O12 0.015(2) 0.016(2) 0.015(2) -0.0020(10)
  -0.0030(10)
  -0.0020(10)
  O13 0.031(2) 0.027(2) 0.025(2) 0.005(2) -0.003(2) -0.011(2)
  O14 0.021(2) 0.031(2) 0.046(3) 0.007(2) -0.012(2) -0.015(2)
  O1w 0.070(3) 0.070(4) 0.046(3) -0.044(3) -0.009(2) -0.007(3)
  O2w 0.059(3) 0.058(3) 0.022(2) -0.023(2) -0.010(2) 0.003(2)
  O3w 0.038(2) 0.038(3) 0.029(2) -0.008(2) -0.010(2) -0.003(2)
  O4w 0.034(3) 0.077(4) 0.088(4) -0.009(3) -0.005(3) -0.051(3)
  O5w 0.067(3) 0.084(4) 0.031(3) -0.045(3) -0.002(2) -0.001(3)
  C1 0.015(2) 0.018(3) 0.022(3) -0.001(2) 0.002(2) -0.008(2)
  C2 0.019(2) 0.013(3) 0.013(3) -0.002(2) -0.001(2) -0.003(2)
  C3 0.022(2) 0.011(3) 0.014(3) 0.000(2) -0.001(2) -0.001(2)
  C4 0.008(2) 0.023(3) 0.018(3) -0.002(2) 0.000(2) -0.008(2)
  C5 0.028(3) 0.016(3) 0.016(3) 0.001(2) -0.006(2) -0.002(2)
  C6 0.020(3) 0.012(3) 0.024(3) -0.003(2) -0.002(2) 0.001(2)
  C7 0.015(2) 0.008(3) 0.021(3) 0.005(2) -0.001(2) -0.007(2)
  C8 0.018(2) 0.016(3) 0.012(3) -0.002(2) -0.001(2) -0.004(2)
  C9 0.023(3) 0.023(3) 0.010(3) -0.006(2) 0.001(2) -0.003(2)
  C10 0.014(2) 0.020(3) 0.022(3) -0.006(2) -0.002(2) -0.014(2)
  C11 0.028(3) 0.014(3) 0.016(3) 0.001(2) -0.008(2) 0.003(2)
  C12 0.021(3) 0.021(3) 0.015(3) -0.006(2) -0.001(2) 0.000(2)
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
  Mn1 O1 . 1.979(3) yes
  Mn1 O1 2_666 1.979(3) no
  Mn1 O3 . 2.174(3) yes
  Mn1 O3 2_666 2.174(3) no
  Mn1 O5 . 1.872(3) yes
  Mn1 O5 2_666 1.872(3) no
  Mn2 O8 . 1.976(3) yes
  Mn2 O8 2_677 1.976(3) no
  Mn2 O10 . 2.216(3) yes
  Mn2 O10 2_677 2.216(3) no
  Mn2 O12 . 1.870(3) yes
  Mn2 O12 2_677 1.870(3) no
  K1 O1 . 2.811(3) no
  K1 O2 . 2.986(4) no
  K1 O3 2_566 2.740(3) no
  K1 O5 1_455 2.802(3) no
  K1 O6 2_656 2.830(4) no
  K1 O7 2_656 2.829(4) no
  K1 O1w . 2.835(5) no
  K2 O2 2_656 2.727(4) no
  K2 O3 2_666 2.747(4) no
  K2 O4 2_666 2.875(4) no
  K2 O7 2_756 2.880(4) no
  K2 O6 . 2.691(4) no
  K2 O6 2_656 2.891(4) no
  K3 O8 . 2.829(3) no
  K3 O9 . 2.934(4) no
  K3 O10 2_577 2.776(3) no
  K3 O12 1_455 2.848(3) no
  K3 O13 2_667 2.776(4) no
  K4 O13 . 2.700(4) no
  K3 O13 1_455 3.076(4) no
  K3 O14 2_667 2.900(4) no
  K3 O3w . 2.893(4) no
  K4 O8 . 2.983(4) no
  K4 O9 2_667 2.727(4) no
  K4 O10 2_677 2.819(4) no
  K4 O13 2_667 2.977(4) no
  K4 O14 2_767 2.846(4) no
  K4 O3w . 2.944(4) no
  K4 O4w . 3.016(6) no
  K5 O4 . 2.637(4) no
  K5 O7 1_465 2.909(5) no
  K5 O11 2_577 2.697(4) no
  K5 O14 2_667 2.993(4) no
  K5 O2w 2_566 2.896(5) no
  K5 O4w 1_455 2.770(4) no
  O1 C1 . 1.285(6) no
  O2 C1 . 1.228(6) no
  O3 C4 . 1.268(6) no
  O4 C4 . 1.255(6) no
  O5 C2 . 1.429(6) no
  O6 C6 . 1.247(6) no
  O7 C6 . 1.257(6) no
  O8 C7 . 1.303(6) no
  O9 C7 . 1.214(6) no
  O10 C10 . 1.264(6) no
  O11 C10 . 1.254(6) no
  O12 C8 . 1.436(6) no
  O13 C12 . 1.263(6) no
  O14 C12 . 1.238(6) no
  C1 C2 . 1.545(7) no
  C2 C5 . 1.520(7) no
  C2 C3 . 1.544(7) no
  C3 C4 . 1.518(7) no
  C5 C6 . 1.521(7) no
  C7 C8 . 1.542(7) no
  C8 C11 . 1.526(7) no
  C8 C9 . 1.540(7) no
  C9 C10 . 1.518(7) no
  C11 C12 . 1.524(7) no
  O1w H1w1 . 0.99 no
  O1w H1w2 . 0.98 no
  O2w H2w1 . 0.98 no
  O2w H2w2 . 0.99 no
  O3w H3w1 . 0.97 no
  O3w H3w2 . 0.97 no
  O4w H4w1 . 0.97 no
  O4w H4w2 . 0.97 no
  O5w H5w1 . 0.98 no
  O5w H5w2 . 0.98 no
  C3 H3a . 0.97 no
  C3 H3b . 0.97 no
  C5 H5a . 0.97 no
  C5 H5b . 0.97 no
  C9 H9a . 0.97 no
  C9 H9b . 0.97 no
  C11 H11a . 0.97 no
  C11 H11b . 0.97 no
_cod_database_code 2202342