#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011695.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_2011695
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  14
_journal_page_last  17
_publ_section_title
;
Catena-poly[[diaqua(1,10-phenanthroline-N,N')manganese(II)]-\m-(thio
sulfato-O:S)] and bis(2,2'-bipyridyl-N,N')(tetrathionato-O,O')manganese(II)
;
loop_
_publ_author_name
  "Freire, Eleonora "
  "Baggio, Sergio"
  "Baggio, Ricardo"
  "Mombr\'u, Alvaro"
_chemical_formula_moiety  'C20 H16 Mn N4 O6 S4 '
_chemical_formula_sum            'C20 H16 Mn N4 O6 S4'
_[local]_cod_chemical_formula_sum_orig 'C20 H16 Mn N4 O6 S4 '
_chemical_formula_iupac  '[Mn(S4 O6 )(C10 H8 N2)2 ]'
_chemical_formula_weight  591.55
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  15.330(3)
_cell_length_b  9.889(2)
_cell_length_c  16.061(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2434.8(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.614
_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
  Mn  .0000  .40428(9)  .2500  .0598(3) Uani d S 1 . . Mn
  S1  .10064(9)  .12080(14)  .33961(9)  .0864(5) Uani d . 1 . . S
  S2  .00014(16)  -.0136(3)  .31111(16)  .1783(13) Uani d . 1 . . S
  O1  .0691(2)  .2570(3)  .3199(2)  .0930(11) Uani d . 1 . . O
  O2  .1094(3)  .0980(4)  .4271(3)  .1388(18) Uani d . 1 . . O
  O3  .1735(3)  .0825(5)  .2949(4)  .1474(19) Uani d . 1 . . O
  N1  .0433(3)  .5616(4)  .3422(2)  .0657(10) Uani d . 1 . . N
  N2  -.1112(2)  .4420(4)  .3384(2)  .0719(10) Uani d . 1 . . N
  C1  .1226(3)  .6193(5)  .3435(3)  .0794(13) Uani d . 1 . . C
  H1A  .1636  .5906  .3046  .095 Uiso calc R 1 . . H
  C2  .1467(5)  .7179(6)  .3990(4)  .1019(18) Uani d . 1 . . C
  H2A  .2021  .7563  .3970  .122 Uiso calc R 1 . . H
  C3  .0878(6)  .7575(6)  .4565(4)  .129(3) Uani d . 1 . . C
  H3A  .1020  .8252  .4943  .155 Uiso calc R 1 . . H
  C4  .0069(5)  .6979(5)  .4591(3)  .104(2) Uani d . 1 . . C
  H4A  -.0332  .7223  .4999  .125 Uiso calc R 1 . . H
  C5  -.0141(3)  .6001(4)  .3995(3)  .0724(13) Uani d . 1 . . C
  C6  -.1002(3)  .5338(5)  .3974(3)  .0748(14) Uani d . 1 . . C
  C7  -.1648(5)  .5596(6)  .4553(4)  .120(2) Uani d . 1 . . C
  H7A  -.1551  .6216  .4979  .144 Uiso calc R 1 . . H
  C8  -.2431(5)  .4939(9)  .4499(7)  .146(4) Uani d . 1 . . C
  H8A  -.2869  .5115  .4885  .175 Uiso calc R 1 . . H
  C9  -.2569(4)  .4005(9)  .3864(6)  .132(3) Uani d . 1 . . C
  H9A  -.3098  .3554  .3808  .158 Uiso calc R 1 . . H
  C10  -.1886(3)  .3778(6)  .3320(4)  .0958(17) Uani d . 1 . . C
  H10A  -.1962  .3157  .2891  .115 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
  Mn  .0523(5)  .0738(6)  .0534(5)  .000  .0023(4)  .000
  S1  .0901(9)  .0841(9)  .0850(9)  .0265(7)  -.0246(7)  -.0187(7)
  S2  .176(2)  .1547(19)  .204(3)  -.0605(17)  -.100(2)  .0895(19)
  O1  .097(2)  .084(2)  .098(2)  .022(2)  -.021(2)  -.0011(18)
  O2  .175(4)  .147(4)  .095(3)  .067(3)  -.045(3)  -.003(2)
  O3  .097(3)  .176(5)  .169(4)  .049(3)  .002(3)  -.049(4)
  N1  .075(2)  .069(2)  .052(2)  .009(2)  .0043(19)  .0042(17)
  N2  .057(2)  .094(3)  .065(2)  .012(2)  .0139(18)  .014(2)
  C1  .086(3)  .079(3)  .073(3)  -.008(3)  -.014(3)  -.006(3)
  C2  .134(5)  .082(4)  .090(4)  -.003(4)  -.015(4)  -.014(3)
  C3  .224(9)  .066(4)  .097(5)  .000(5)  -.045(6)  -.006(3)
  C4  .171(6)  .066(3)  .074(3)  .026(4)  .013(4)  -.009(3)
  C5  .102(4)  .059(2)  .056(2)  .026(3)  .003(3)  .015(2)
  C6  .092(4)  .066(3)  .067(3)  .036(3)  .027(3)  .024(2)
  C7  .171(6)  .081(4)  .109(5)  .048(5)  .064(5)  .018(3)
  C8  .129(7)  .110(5)  .198(9)  .033(5)  .085(7)  .058(6)
  C9  .075(4)  .124(5)  .197(8)  .016(4)  .048(5)  .080(6)
  C10  .067(3)  .119(4)  .102(4)  .012(3)  .019(3)  .032(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
  Mn O1 3 2.122(3) Y
  Mn O1 . 2.122(3) Y
  Mn N2 3 2.249(4) Y
  Mn N2 . 2.249(4) Y
  Mn N1 . 2.249(4) Y
  Mn N1 3 2.249(4) Y
  S1 O3 . 1.382(5) Y
  S1 O2 . 1.429(4) Y
  S1 O1 . 1.466(3) Y
  S1 S2 . 2.086(3) Y
  S2 S2 3 1.963(5) Y
  N1 C5 . 1.329(6) ?
  N1 C1 . 1.344(6) ?
  N2 C6 . 1.322(6) ?
  N2 C10 . 1.350(6) ?
  C1 C2 . 1.371(7) ?
  C2 C3 . 1.350(9) ?
  C3 C4 . 1.373(9) ?
  C4 C5 . 1.398(7) ?
  C5 C6 . 1.474(7) ?
  C6 C7 . 1.384(7) ?
  C7 C8 . 1.368(10) ?
  C8 C9 . 1.393(11) ?
  C9 C10 . 1.383(9) ?