#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202189.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_2202189
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m310
_journal_page_last  m312
_publ_section_title
;
\D-Aqua-S-citrato(2-)manganese(II)
;
loop_
_publ_author_name
  'Deng, Yuan-Fu'
  'Zhou, Zhao-Hui'
  'Wan, Hui-Lin'
  'Ng, Seik Weng'
_chemical_formula_moiety  '(C6 H6 O7), (H2 O), Mn'
_chemical_formula_sum  'C6 H8 Mn O8'
_chemical_formula_iupac  '[Mn (C6 H6 O7) (H2 O)]'
_chemical_formula_weight  263.06
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.0300(10)
_cell_length_b  10.4670(10)
_cell_length_c  13.5680(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  856.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.040
_diffrn_ambient_temperature  296(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 0.59460(10)
  0.33199(5) 0.44853(4) 0.0132(2) Uani d . 1 . . Mn
  O1 0.4604(5) 0.4990(3) 0.3799(2) 0.0156(6) Uani d D 1 . . O
  O2 0.2213(5) 0.3352(3) 0.4800(2) 0.0176(6) Uani d . 1 . . O
  O3 -0.0829(6) 0.3704(3) 0.3897(2) 0.0236(7) Uani d . 1 . . O
  O4 0.4665(5) 0.2358(3) 0.3166(2) 0.0182(7) Uani d . 1 . . O
  O5 0.3837(6) 0.2248(2) 0.1576(2) 0.0210(7) Uani d . 1 . . O
  O6 0.1039(8) 0.6292(3) 0.4979(2) 0.0329(8) Uani d D 1 . . O
  O7 0.1345(6) 0.8052(3) 0.4082(3) 0.0310(9) Uani d . 1 . . O
  O1w 0.6686(6) 0.4344(3) 0.5833(2) 0.0297(8) Uani d D 1 . . O
  C1 0.2454(7) 0.4781(3) 0.3398(3) 0.0122(8) Uani d . 1 . . C
  C2 0.1170(8) 0.3889(3) 0.4098(3) 0.0134(8) Uani d . 1 . . C
  C3 0.2694(8) 0.4114(4) 0.2395(3) 0.0168(9) Uani d D 1 . . C
  C4 0.3823(7) 0.2829(3) 0.2382(3) 0.0147(8) Uani d . 1 . . C
  C5 0.1214(8) 0.6039(4) 0.3255(3) 0.0147(8) Uani d D 1 . . C
  C6 0.1219(8) 0.6909(3) 0.4142(3) 0.0183(9) Uani d . 1 . . C
  H1o 0.511(7) 0.572(2) 0.366(3) 0.019 Uiso d D 1 . . H
  H6o 0.118(9) 0.678(4) 0.547(2) 0.039 Uiso d D 1 . . H
  H1w1 0.668(7) 0.5150(10)
  0.590(4) 0.036 Uiso d D 1 . . H
  H1w2 0.789(5) 0.403(4) 0.605(4) 0.036 Uiso d D 1 . . H
  H3a 0.142(3) 0.397(4) 0.215(3) 0.020 Uiso d D 1 . . H
  H3b 0.346(5) 0.457(4) 0.200(2) 0.020 Uiso d D 1 . . H
  H5a -0.017(2) 0.595(4) 0.316(3) 0.018 Uiso d D 1 . . H
  H5b 0.179(5) 0.646(4) 0.278(2) 0.018 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
  Mn1 0.0111(3) 0.0133(2) 0.0153(3) 0.0006(3) -0.0022(3) 0.0035(2)
  O1 0.008(2) 0.0130(10)
  0.026(2) -0.0020(10)
  -0.00460(10)
  0.0070(10)
  O2 0.019(2) 0.0210(10)
  0.0130(10)
  0.0010(10)
  0.0010(10)
  0.0060(10)
  O3 0.013(2) 0.030(2) 0.028(2) -0.0050(10)
  -0.001(2) 0.0050(10)
  O4 0.023(2) 0.0150(10)
  0.0170(10)
  0.0040(10)
  -0.0050(10)
  0.0010(10)
  O5 0.029(2) 0.0180(10)
  0.0170(10)
  0.0100(10)
  -0.002(2) -0.0040(10)
  O6 0.061(2) 0.0210(10)
  0.017(2) 0.003(2) 0.004(2) -0.0050(10)
  O7 0.042(3) 0.0140(10)
  0.037(2) 0.0000(10)
  -0.007(2) -0.0030(10)
  O1w 0.040(2) 0.0180(10)
  0.031(2) 0.0060(10)
  -0.010(2) -0.0040(10)
  C1 0.009(2) 0.011(2) 0.017(2) -0.001(2)  0.000(2) 0.0000(10)
  C2 0.017(2) 0.0090(10)
  0.014(2) 0.002(2) 0.005(2) -0.0010(10)
  C3 0.017(2) 0.017(2) 0.017(2) 0.002(2)  0.000(2) 0.001(2)
  C4 0.012(2) 0.016(2) 0.016(2) -0.004(2) 0.007(2) -0.002(2)
  C5 0.013(2) 0.016(2) 0.015(2) 0.002(2) 0.001(2) -0.0010(10)
  C6 0.012(2) 0.018(2) 0.025(2) 0.002(2) -0.001(2) -0.004(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 . 2.139(3) yes
  Mn1 O2 . 2.292(3) yes
  Mn1 O2 4_556 2.142(3) yes
  Mn1 O3 1_655 2.140(4) yes
  Mn1 O4 . 2.195(3) yes
  Mn1 O1w . 2.166(3) yes
  O1 C1 . 1.423(5) no
  O2 C2 . 1.272(5) no
  O3 C2 . 1.251(6) no
  O4 C4 . 1.278(5) no
  O5 C4 . 1.251(4) no
  O6 C6 . 1.311(5) no
  O7 C6 . 1.201(5) no
  C1 C2 . 1.540(5) no
  C1 C3 . 1.536(5) no
  C1 C5 . 1.526(5) no
  C3 C4 . 1.508(6) no
  C5 C6 . 1.509(5) no
  O1 H1o . 0.850(10)
  no
  O6 H6o . 0.850(10)
  no
  O1w H1w1 . 0.850(10)
  no
  O1w H1w2 . 0.850(10)
  no
  C3 H3a . 0.850(10)
  no
  C3 H3b . 0.850(10)
  no
  C5 H5a . 0.850(10)
  no
  C5 H5b . 0.850(10)
  no