#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010705.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_2010705
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  296
_journal_page_last  298
_publ_section_title
;
Poly[trans-diaquamanganese(II)-\m-(3-pyridinecarboxylato-N:O)-\m-(3-pyridine-
carboxylato-O:N)]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Hao, Xiang'
  'Wei, Yong-Ge'
  'Liu, Qun'
  'Zhang, Shi-Wei'
_chemical_name_common  'manganese(II) nicotinate'
_chemical_formula_moiety  'C12 H12 Mn N2 O6'
_chemical_formula_sum  'C12 H12 Mn N2 O6'
_chemical_formula_structural  '[Mn~1/2~(nic)(H~2~O)]~2n~'
_chemical_formula_iupac  '[Mn (C6 H4 N O2 )2 (H2 O)2 ]'
_chemical_formula_weight  335.18
_symmetry_cell_setting  'monoclinic'
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  8.730(2)
_cell_length_b  10.189(2)
_cell_length_c  7.1470(10)
_cell_angle_alpha  90.00
_cell_angle_beta  100.02(3)
_cell_angle_gamma  90.00
_cell_volume  626.0(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.778
_exptl_crystal_density_meas  1.780(3)
_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  .5000  .5000  .0000  .01773(15) Uani d S 1 . . Mn
  O1  .58420(18)  .54475(14)  .29566(19)  .0261(3) Uani d . 1 . . O
  O2  .73856(17)  .62313(13)  .55220(19)  .0251(3) Uani d . 1 . . O
  O3W  .32055(19)  .37035(15)  .0739(2)  .0276(3) Uani d . 1 . . O
  N  .68087(19)  .16293(15)  .5043(2)  .0203(3) Uani d . 1 . . N
  C1  .6383(2)  .28655(17)  .4551(2)  .0193(3) Uani d . 1 . . C
  C2  .7343(2)  .39390(17)  .5054(2)  .0181(3) Uani d . 1 . . C
  C3  .8814(2)  .37218(19)  .6100(3)  .0232(4) Uani d . 1 . . C
  C4  .9298(2)  .2443(2)  .6528(3)  .0263(4) Uani d . 1 . . C
  C5  .8263(2)  .14336(19)  .5963(3)  .0232(4) Uani d . 1 . . C
  C6  .6811(2)  .53071(18)  .4461(2)  .0182(3) Uani d . 1 . . C
  H1  .534(3)  .298(2)  .386(3)  .022(6) Uiso d . 1 . . H
  H2  .944(3)  .440(3)  .641(4)  .028(6) Uiso d . 1 . . H
  H3 1.032(3)  .228(3)  .723(4)  .040(7) Uiso d . 1 . . H
  H4  .857(3)  .053(3)  .624(4)  .026(6) Uiso d . 1 . . H
  H5  .303(4)  .378(3)  .195(5)  .052(9) Uiso d . 1 . . H
  H6  .306(4)  .293(3)  .033(5)  .051(9) Uiso 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
  Mn  .0222(2)  .0119(2)  .0176(2)  .00056(13)  -.00093(14)  -.00061(12)
  O1  .0355(8)  .0212(6)  .0179(6)  .0061(6)  -.0053(5)  -.0002(5)
  O2  .0316(7)  .0157(6)  .0250(6)  -.0022(5)  -.0029(5)  -.0014(5)
  O3W  .0393(8)  .0173(6)  .0265(7)  -.0080(6)  .0065(6)  -.0032(5)
  N  .0217(7)  .0158(7)  .0220(7)  -.0005(5)  -.0001(5)  .0020(5)
  C1  .0204(8)  .0168(8)  .0191(7)  -.0008(6)  -.0011(6)  .0021(6)
  C2  .0210(8)  .0164(8)  .0161(7)  -.0008(6)  .0011(6)  .0006(6)
  C3  .0212(8)  .0212(9)  .0244(8)  -.0037(7)  -.0040(6)  .0009(7)
  C4  .0204(8)  .0271(9)  .0284(9)  .0031(7)  -.0040(7)  .0050(7)
  C5  .0238(9)  .0185(8)  .0260(8)  .0030(7)  .0001(7)  .0035(7)
  C6  .0223(8)  .0156(7)  .0166(7)  -.0011(6)  .0031(6)  .0005(6)
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 . 2.1617(14) yes
  Mn O1 3_665 2.1617(14) ?
  Mn O3W . 2.1830(15) yes
  Mn O3W 3_665 2.1830(15) ?
  Mn N 4_565 2.2876(16) yes
  Mn N 2_655 2.2876(16) ?
  O1 C6 . 1.255(2) ?
  O2 C6 . 1.257(2) ?
  N C5 . 1.339(2) ?
  N C1 . 1.343(2) ?
  N Mn 2_645 2.2876(16) ?
  C1 C2 . 1.387(2) ?
  C2 C3 . 1.387(2) ?
  C2 C6 . 1.507(2) ?
  C3 C4 . 1.387(3) ?
  C4 C5 . 1.382(3) ?