#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006312.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_2006312
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  852
_journal_page_last  854
_publ_section_title
;
Diaquabis(quinoline-2-carboxylato-N,O)manganese(II)
;
_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
 'Okabe, Nobuo '
 ' Koizumi, Makiko'
_chemical_formula_moiety  '[Mn(C10 H6 N O2)2(H2 O)2]'
_chemical_formula_sum  'C20 H16 Mn N2 O6'
_chemical_formula_weight  435.30
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,1/2+y,1/2-z'
 '-x,-y,-z'
 'x,1/2-y,1/2+z'
_cell_length_a  10.028(6)
_cell_length_b  13.118(7)
_cell_length_c  7.321(5)
_cell_angle_alpha  90
_cell_angle_beta  107.33(4)
_cell_angle_gamma  90
_cell_volume  919.3(9)
_cell_formula_units_z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.572
_refine_ls_R_factor_obs   .035
_refine_ls_wR_factor_obs   .043
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Mn1  .5 0  .5
 O1  .5718(2)  .15370(10)
   1.0170(2)
 O2  .5952(2)  .05250(10)
 .7845(2)
 O3  .5607(2)  .1411(2)  .3876(3)
 N1  .3241(2)  .08380(10)
 .5851(2)
 C1  .5241(2)  .1045(2)  .8652(3)
 C2  .3680(2)  .1120(2)  .7674(3)
 C3  .2794(3)  .1503(2)  .8672(3)
 C4  .1403(3)  .1597(2)  .7737(3)
 C5  -.0529(3)  .1461(2)  .4710(4)
 C6  -.0959(3)  .1244(2)  .2809(4)
 C7  -.0002(3)  .0890(2)  .1905(3)
 C8  .1371(3)  .0736(2)  .2892(3)
 C9  .1849(2)  .0967(2)  .4867(3)
 C10  .0893(2)  .1341(2)  .5788(3)
 H3  .313(3)  .169(2)  .992(4)
 H4  .076(2)  .182(2)  .838(3)
 H5  -.114(3)  .171(2)  .536(4)
 H6  -.187(3)  .130(2)  .212(4)
 H7  -.027(3)  .077(2)  .053(4)
 H8  .197(3)  .050(2)  .236(3)
 H31  .563(3)  .145(2)  .273(5)
 H32  .571(3)  .201(3)  .441(4)
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  .0320(3)  .0304(3)  .0250(2)  .0043(2)  .0079(2)  -.0027(2)
 O1  .0400(10)
  .0450(10)
  .0257(8)  .0016(8)  .0016(7)  -.0071(7)
 O2  .0322(8)  .0510(10)
   .0319(8)  .0096(8)  .0027(7)  -.0089(7)
 O3  .094(2)  .0350(10)
  .0410(10)
  -.0060(10)
   .0350(10)
   -.0030(8)
 N1  .0280(10)
  .0273(9)  .0238(8)  .0027(7)  .0061(7)  -.0009(7)
 C1  .0330(10)
  .0300(10)
  .0230(10)
  .0030(10)
  .0043(8)  .0017(8)
 C2  .0320(10)
  .0260(10)
  .0270(10)
  .0025(9)  .0080(9)  .0005(8)
 C3  .0400(10)
  .0420(10)
  .0260(10)
  .0040(10)
  .0100(10)
  -.0040(10)
 C4  .0370(10)
  .0400(10)
  .0360(10)
  .0070(10)
  .0170(10)
  -.0020(10)
 C5  .0270(10)
  .0410(10)
  .0490(10)
  .0020(10)
  .0130(10)
  .0010(10)
 C6  .0270(10)
  .0450(10)
  .049(2)   .0000(10)
   .0010(10)
   .0020(10)
 C7  .0360(10)
  .0440(10)
  .0340(10)
  -.0020(10) .0000(10)
 -.0030(10)
 C8  .0320(10)
  .0390(10)
  .0300(10)
  .0030(10)
  .0060(10)
  -.0030(10)
 C9  .0280(10)
  .0270(10)
  .0290(10)
  .0016(8)  .0066(8)  .0009(8)
 C10  .0310(10)
   .0300(10)
   .0360(10)
   .0021(9)  .0110(10)
 .0026(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Mn1 O2 . . 2.131(2) yes
 Mn1 O2 . 3_656 2.131(2) no
 Mn1 O3 . . 2.185(2) yes
 Mn1 O3 . 3_656 2.185(2) no
 Mn1 N1 . . 2.315(2) yes
 O1 C1 . . 1.250(3) yes
 O2 C1 . . 1.254(3) yes
 N1 C2 . . 1.327(3) yes
 N1 C9 . . 1.378(3) yes
 C1 C2 . . 1.518(3) yes
 C2 C3 . . 1.401(3) yes
 C3 C4 . . 1.364(4) yes
 C4 C10 . . 1.406(3) yes
 C5 C6 . . 1.359(4) yes
 C5 C10 . . 1.418(4) yes
 C6 C7 . . 1.397(4) yes
 C7 C8 . . 1.366(3) yes
 C8 C9 . . 1.414(3) yes
 C9 C10 . . 1.414(3) yes
 O3 H31 . .  .85(3) no
 O3 H32 . .  .87(3) no
 C3 H3 . .  .91(3) no
 C4 H4 . .  .95(2) no
 C5 H5 . .  .94(3) no
 C6 H6 . .  .91(3) no
 C7 H7 . .  .98(3) no
 C8 H8 . .  .86(3) no
_cod_database_code 2006312