#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007090.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_2007090
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  288
_journal_page_last  290
_publ_section_title
;
Diaquabis(2-pyridinecarboxylato-N,O)manganese(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Okabe,  Nobuo '
  ' Koizumi, Makiko'
_chemical_formula_moiety  ' [Mn(C~6~H~4~NO~2~)~2~(H~2~O)~2~]'
_chemical_formula_sum            'C12 H12 Mn N2 O6'
_[local]_cod_chemical_formula_sum_orig 'C12 H12 N2 O6 Mn'
_chemical_formula_iupac  '[Mn (C6 H4 N O2)2 (H2 O)2]'
_chemical_formula_weight  335.17
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  11.708(2)
_cell_length_b  8.991(2)
_cell_length_c  14.994(2)
_cell_angle_alpha  90
_cell_angle_beta  106.460(10)
_cell_angle_gamma  90
_cell_volume  1513.6(4)
_cell_formula_units_z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.471
_refine_ls_R_factor_obs  .036
_refine_ls_wR_factor_obs  .046
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Mn(1)  .75355(3)  .14112(4)  .87133(2)
  O(1)  .9609(2)  .1416(2) 1.14830(10)
  O(2)  .8482(2)  .0727(2) 1.00940(10)
  O(3)  .5269(2)  -.2301(2)  .8090(2)
  O(4)  .6806(2)  -.0771(2)  .83140(10)
  O(5)  .9081(2)  .1109(2)  .8215(2)
  O(6)  .6808(2)  .2553(2)  .74180(10)
  N(1)  .8076(2)  .3552(2)  .95290(10)
  N(2)  .5646(2)  .1409(2)  .8859(2)
  C(2)  .8722(2)  .3313(3) 1.0406(2)
  C(3)  .9168(2)  .4469(3) 1.1012(2)
  C(4)  .8943(3)  .5914(3) 1.0697(2)
  C(5)  .8292(3)  .6166(3)  .9805(2)
  C(6)  .7871(2)  .4961(3)  .9239(2)
  C(7)  .8958(2)  .1687(3) 1.0684(2)
  C(8)  .5071(2)  .0118(3)  .8639(2)
  C(9)  .3917(3)  -.0073(4)  .8664(3)
  C(10)  .3348(4)  .1098(5)  .8940(4)
  C(11)  .3916(4)  .2422(5)  .9152(4)
  C(12)  .5060(4)  .2531(4)  .9104(3)
  C(13)  .5760(2)  -.1098(3)  .8325(2)
  H(1)  .749(2)  .512(3)  .863(2)
  H(2)  .814(3)  .718(4)  .956(2)
  H(3)  .923(3)  .666(3) 1.110(2)
  H(4)  .962(2)  .425(3) 1.165(2)
  H(5)  .547(4)  .333(4)  .924(3)
  H(6)  .360(4)  .333(4)  .940(3)
  H(7)  .261(4)  .085(5)  .897(3)
  H(8)  .356(3)  -.096(3)  .848(2)
  H(9)  .921(3)  .164(4)  .782(2)
  H(10)  .959(3)  .043(4)  .839(2)
  H(11)  .613(3)  .271(4)  .720(2)
  H(12)  .730(3)  .304(4)  .721(2)
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(1)  .0405(2)  .0328(2)  .0370(2)  -.0005(2)  .00480(10)
  -.0006(2)
  O(1)  .0520(10)
  .0510(10)
  .0430(10)
  .0070(9)  -.0057(8)  .0055(8)
  O(2)  .0510(10)
  .0364(9)  .0440(10)
  -.0023(8)  .0007(8)  .0038(8)
  O(3)  .082(2)  .0580(10)
  .101(2)  -.0320(10)
  .0500(10)
  -.0340(10)
  O(4)  .0460(10)
  .0400(10)
  .0620(10)
  -.0029(8)  .0183(9)  -.0110(9)
  O(5)  .0510(10)
  .0450(10)
  .0660(10)
  .0110(10)
  .0220(10)
  .0150(10)
  O(6)  .0390(10)
  .0590(10)
  .0490(10) .0000(10)
  .0041(9)  .0170(10)
  N(1)  .0420(10)
  .0350(10)
  .0370(10)
  .0006(9)  .0041(8)  .0014(9)
  N(2)  .0500(10)
  .0460(10)
  .0590(10)
  .0020(10)
  .0240(10)
  -.0040(10)
  C(2)  .0300(10)
  .0390(10)
  .0370(10)
  .0010(10)
  .0070(10)
  -.0010(10)
  C(3)  .049(2)  .048(2)  .0440(10)
  .0040(10)
  .0010(10)
  -.0090(10)
  C(4)  .053(2)  .0450(10)
  .060(2)  .0000(10)
  .0120(10)
  -.0160(10)
  C(5)  .059(2)  .0340(10)
  .058(2)  .0020(10)
  .0210(10)
  .0010(10)
  C(6)  .061(2)  .0380(10)
  .042(2)  .0030(10)
  .0100(10)
  .0050(10)
  C(7)  .0320(10)
  .0440(10)
  .0400(10)
  .0040(10)
  .0070(10)
  .0040(10)
  C(8)  .0500(10)
  .0490(10)
  .0430(10)
  -.0030(10)
  .0200(10)
  .0020(10)
  C(9)  .062(2)  .066(2)  .097(3)  -.011(2)  .041(2)  .000(2)
  C(10)  .069(2)  .092(3)  .173(5)  .002(2)  .075(3)  .006(3)
  C(11)  .088(3)  .071(3)  .186(5)  .011(2)  .088(3)  -.011(3)
  C(12)  .082(2)  .056(2)  .127(3)  -.001(2)  .061(2)  -.015(2)
  C(13)  .052(2)  .0470(10)
  .0410(10)
  -.0100(10)
  .0150(10)
  -.0060(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Mn(1) O(2) 2.142(2) yes
  Mn(1) O(4) 2.156(2) yes
  Mn(1) O(5) 2.162(2) yes
  Mn(1) O(6) 2.148(2) yes
  Mn(1) N(1) 2.272(2) yes
  Mn(1) N(2) 2.284(2) yes
  O(1) C(7) 1.249(3) no
  O(2) C(7) 1.249(3) no
  O(3) C(13) 1.228(3) no
  O(4) C(13) 1.265(3) no
  N(1) C(2) 1.337(3) no
  N(1) C(6) 1.339(3) no
  N(2) C(8) 1.336(3) no
  N(2) C(12) 1.328(4) no
  C(2) C(3) 1.381(3) no
  C(2) C(7) 1.524(3) no
  C(3) C(4) 1.382(4) no
  C(4) C(5) 1.358(4) no
  C(5) C(6) 1.378(4) no
  C(8) C(9) 1.374(4) no
  C(8) C(13) 1.510(4) no
  C(9) C(10) 1.371(5) no
  C(10) C(11) 1.357(6) no
  C(11) C(12) 1.365(5) no
  O(5) H(9)  .81(3) no
  O(5) H(10)  .84(3) no
  O(6) H(11)  .79(3) no
  O(6) H(12)  .85(4) no
  C(3) H(4)  .97(3) no
  C(4) H(3)  .90(3) no
  C(5) H(2)  .98(3) no
  C(6) H(1)  .90(2) no
  C(9) H(8)  .91(3) no
  C(10) H(7)  .91(5) no
  C(11) H(6) 1.01(4) no
_cod_database_code 2007090