#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202414.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_2202414
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m478
_journal_page_last  m480
_publ_section_title
;
Hexaaquamanganese(II) 3-carboxy-4-hydroxybenzenesulfonate dihydrate
;
loop_
_publ_author_name
  'Jian-Fang Ma'
  'Jin Yang'
  'Jing-Fu Liu'
_chemical_formula_moiety  'H12 Mn O6 2+, 2C7 H5 O6 S 1-, 2H2 O'
_chemical_formula_sum  'C14 H26 Mn O20 S2'
_chemical_formula_iupac  '[Mn (H2 O)6] (C7 H5 O6 S)2, 2H2 O'
_chemical_formula_weight  633.41
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.0608(19)
_cell_length_b  7.1535(19)
_cell_length_c  13.836(3)
_cell_angle_alpha  90.49(2)
_cell_angle_beta  90.49(2)
_cell_angle_gamma  119.118(17)
_cell_volume  610.4(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.723
_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
  C1 0.8900(3) 0.1678(3) 0.17333(15) 0.0268(5) Uani d . 1 . . C
  C2 0.8119(3) 0.1904(3) 0.08565(15) 0.0263(4) Uani d . 1 . . C
  H2 0.6714 0.1695 0.0808 0.032 Uiso calc R 1 . . H
  C3 0.9400(3) 0.2443(3) 0.00381(15) 0.0261(5) Uani d . 1 . . C
  C4 1.1539(4) 0.2807(4) 0.01224(17) 0.0312(5) Uani d . 1 . . C
  C5 1.2324(4) 0.2598(4) 0.10198(18) 0.0362(5) Uani d . 1 . . C
  H5 1.3741 0.2849 0.1079 0.043 Uiso calc R 1 . . H
  C6 1.1023(4) 0.2026(4) 0.18168(17) 0.0330(5) Uani d . 1 . . C
  H6 1.1553 0.1871 0.2411 0.040 Uiso calc R 1 . . H
  C7 0.8519(4) 0.2561(3) -0.09135(15) 0.0292(5) Uani d . 1 . . C
  O1 0.8419(3) 0.1192(3) 0.35883(12) 0.0451(5) Uani d . 1 . . O
  O2 0.5700(3) -0.1536(2) 0.25555(11) 0.0332(4) Uani d . 1 . . O
  O3 0.5851(3) 0.1886(3) 0.26742(13) 0.0430(4) Uani d . 1 . . O
  O4 0.6524(3) 0.2231(3) -0.08789(12) 0.0392(4) Uani d . 1 . . O
  H4 0.6110 0.2315 -0.1424 0.059 Uiso calc R 1 . . H
  O5 0.9526(3) 0.2908(3) -0.16613(12) 0.0417(4) Uani d . 1 . . O
  O6 1.2851(3) 0.3311(3) -0.06414(13) 0.0465(5) Uani d . 1 . . O
  H6A 1.2210 0.3380 -0.1125 0.070 Uiso calc R 1 . . H
  OW1 0.3545(4) 0.1569(3) 0.48723(13) 0.0485(5) Uani d D 1 . . O
  OW2 0.7916(3) 0.5192(3) 0.55984(15) 0.0488(5) Uani d D 1 . . O
  OW3 0.6469(3) 0.5564(3) 0.35531(12) 0.0369(4) Uani d D 1 . . O
  OW4 0.8706(3) 0.2019(3) 0.63169(13) 0.0419(4) Uani d D 1 . . O
  S1 0.71093(9) 0.07782(8) 0.27139(4) 0.02835(18) Uani d . 1 . . S
  Mn1 0.5000 0.5000 0.5000 0.02785(18) Uani d S 1 . . Mn
  H1A 0.301(4) 0.065(4) 0.4383(16) 0.042 Uiso d D 1 . . H
  H1B 0.286(4) 0.073(4) 0.5367(16) 0.042 Uiso d D 1 . . H
  H2A 0.818(4) 0.418(4) 0.579(2) 0.042 Uiso d D 1 . . H
  H2B 0.902(4) 0.631(4) 0.5872(19) 0.042 Uiso d D 1 . . H
  H3A 0.636(4) 0.449(4) 0.3207(18) 0.042 Uiso d D 1 . . H
  H3B 0.614(4) 0.634(4) 0.3169(18) 0.042 Uiso d D 1 . . H
  H4A 0.857(4) 0.210(4) 0.6940(13) 0.042 Uiso d D 1 . . H
  H4B 1.010(3) 0.274(4) 0.625(2) 0.042 Uiso d 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
  C1 0.0317(11) 0.0233(10) 0.0239(10) 0.0123(9) -0.0017(9) 0.0007(8)
  C2 0.0253(10) 0.0246(10) 0.0267(10) 0.0104(8) 0.0001(8) 0.0014(8)
  C3 0.0296(11) 0.0204(10) 0.0252(10) 0.0098(9) -0.0023(8) -0.0011(8)
  C4 0.0294(11) 0.0283(11) 0.0312(11) 0.0104(9) 0.0029(9) -0.0020(9)
  C5 0.0281(11) 0.0382(13) 0.0422(13) 0.0161(10) -0.0040(10) -0.0004(10)
  C6 0.0346(12) 0.0332(12) 0.0306(11) 0.0161(10) -0.0085(9) -0.0004(9)
  C7 0.0325(12) 0.0227(10) 0.0262(11) 0.0085(9) -0.0013(9) 0.0000(8)
  O1 0.0435(10) 0.0466(10) 0.0236(8) 0.0051(8) -0.0070(7) 0.0026(7)
  O2 0.0361(9) 0.0280(8) 0.0288(8) 0.0104(7) -0.0038(7) 0.0040(6)
  O3 0.0548(11) 0.0441(10) 0.0384(9) 0.0305(9) 0.0087(8) -0.0001(8)
  O4 0.0375(9) 0.0494(10) 0.0273(8) 0.0186(8) -0.0069(7) 0.0045(7)
  O5 0.0448(10) 0.0472(10) 0.0254(8) 0.0162(8) 0.0030(7) 0.0031(7)
  O6 0.0359(9) 0.0611(12) 0.0386(10) 0.0205(9) 0.0089(8) 0.0012(8)
  OW1 0.0766(14) 0.0271(9) 0.0276(9) 0.0142(9) -0.0007(9) -0.0006(7)
  OW2 0.0381(10) 0.0397(10) 0.0654(13) 0.0169(8) -0.0211(9) -0.0031(9)
  OW3 0.0548(11) 0.0380(9) 0.0268(8) 0.0296(9) 0.0027(7) 0.0024(7)
  OW4 0.0415(10) 0.0512(11) 0.0291(9) 0.0197(9) -0.0010(8) -0.0047(8)
  S1 0.0335(3) 0.0274(3) 0.0200(3) 0.0116(2) -0.0016(2) 0.00021(19)
  Mn1 0.0304(3) 0.0278(3) 0.0239(3) 0.0131(2) -0.00111(18) 0.00084(17)
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
  C1 C2 . 1.372(3) ?
  C1 C6 . 1.398(3) ?
  C1 S1 . 1.762(2) ?
  C2 C3 . 1.391(3) ?
  C2 H2 . 0.930 ?
  C3 C4 . 1.405(3) ?
  C3 C7 . 1.472(3) ?
  C4 O6 . 1.343(3) yes
  C4 C5 . 1.394(3) ?
  C5 C6 . 1.373(3) ?
  C5 H5 . 0.930 ?
  C6 H6 . 0.930 ?
  C7 O5 . 1.218(3) yes
  C7 O4 . 1.311(3) yes
  O1 S1 . 1.4544(17) yes
  O2 S1 . 1.4716(16) yes
  O3 S1 . 1.4511(19) yes
  O4 H4 . 0.820 ?
  O6 H6A . 0.820 ?
  OW1 Mn1 . 2.1556(18) yes
  OW1 H1A . 0.881(17) ?
  OW1 H1B . 0.892(17) ?
  OW2 Mn1 . 2.1534(19) yes
  OW2 H2A . 0.876(17) ?
  OW2 H2B . 0.879(18) ?
  OW3 Mn1 . 2.2110(17) yes
  OW3 H3A . 0.871(17) ?
  OW3 H3B . 0.879(17) ?
  OW4 H4A . 0.873(17) ?
  OW4 H4B . 0.866(18) ?
  Mn1 OW2 2_666 2.1534(19) ?
  Mn1 OW1 2_666 2.1556(18) ?
  Mn1 OW3 2_666 2.2110(17) ?