data_2012436
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m39
_journal_page_last  m40
_publ_section_title
;
Aquabromo(6-carboxypyridine-2-carboxylato-O,N,O')mercury(II)
;
loop_
_publ_author_name
  "Matkovi\'c-\<Calogovi\'c, Dubravka"
  "Popovi\'c, Jasminka"
  "Popovi\'c, Zora"
  'Picek, Igor'
  "Soldin, \<Zeljka"
_chemical_name_common  aquabromo(hydrogenpicolinato)mercury(II)
_chemical_formula_moiety  'C7 H6 Br Hg N O5'
_chemical_formula_sum  'C7 H6 Br Hg N O5'
_chemical_formula_iupac  '[Hg Br (C7 H4 N O4) (H2 O)]'
_chemical_formula_weight  464.63
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.967(3)
_cell_length_b  9.068(3)
_cell_length_c  16.007(5)
_cell_angle_alpha  90
_cell_angle_beta  91.05(3)
_cell_angle_gamma  90
_cell_volume  1011.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.052
_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
  Hg  .04957(3)  .02939(2)  .278042(14)  .03554(9) Uani d . 1 . . Hg
  Br1  .19617(10)  -.04826(8)  .40844(4)  .04991(17) Uani d . 1 . . Br
  N  -.1059(6)  .0594(5)  .1578(3)  .0297(9) Uani d . 1 . . N
  O1  -.0253(6)  .2893(5)  .2626(3)  .0451(10) Uani d . 1 . . O
  O2  -.1743(6)  .4440(4)  .1759(3)  .0486(11) Uani d . 1 . . O
  O3  -.1577(7)  -.3122(5)  .0919(3)  .0517(11) Uani d D 1 . . O
  H31  -.134(13)  -.399(4)  .109(6)  .10(3) Uiso d D 1 . . H
  O4  -.0080(6)  -.2228(5)  .2047(3)  .0458(10) Uani d . 1 . . O
  O5  .3513(7)  .0505(5)  .1820(3)  .0464(10) Uani d D 1 . . O
  H51  .422(10)  .117(7)  .204(5)  .09(3) Uiso d D 1 . . H
  H52  .423(11)  -.025(6)  .188(7)  .10(4) Uiso d D 1 . . H
  C1  -.1473(7)  -.0565(5)  .1067(3)  .0283(11) Uani d . 1 . . C
  C2  -.2330(8)  -.0351(7)  .0290(4)  .0400(13) Uani d . 1 . . C
  H2  -.2595  -.1146  -.0060  .048 Uiso calc R 1 . . H
  C3  -.2782(8)  .1075(7)  .0047(4)  .0418(14) Uani d . 1 . . C
  H3  -.3345  .1242  -.0476  .050 Uiso calc R 1 . . H
  C4  -.2414(8)  .2228(7)  .0565(4)  .0422(14) Uani d . 1 . . C
  H4  -.2740  .3184  .0406  .051 Uiso calc R 1 . . H
  C5  -.1534(7)  .1955(6)  .1340(4)  .0319(11) Uani d . 1 . . C
  C6  -.1130(8)  .3199(6)  .1953(4)  .0385(13) Uani d . 1 . . C
  C7  -.0960(8)  -.2054(6)  .1392(4)  .0349(12) Uani d . 1 . . C
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
  Hg  .04376(12)  .03023(11)  .03230(14)  .00064(10)  -.00815(8)  .00045(10)
  Br1  .0570(4)  .0622(5)  .0302(3)  .0011(3)  -.0106(3)  .0019(3)
  N  .0314(19)  .025(2)  .033(3)  -.0021(16)  -.0015(17)  .0032(18)
  O1  .064(3)  .027(2)  .043(3)  .0002(19)  -.010(2)  -.0040(18)
  O2  .054(2)  .025(2)  .068(3)  .0013(17)  .008(2)  .006(2)
  O3  .086(3)  .026(2)  .043(3)  -.003(2)  -.017(2)  -.0049(19)
  O4  .064(3)  .029(2)  .043(3)  .0034(19)  -.020(2)  .0011(18)
  O5  .051(2)  .039(3)  .049(3)  .001(2)  -.004(2)  .001(2)
  C1  .032(2)  .025(3)  .028(3)  -.0027(18)  -.001(2)  .0016(19)
  C2  .042(3)  .040(3)  .038(3)  -.005(3)  -.004(2)  .002(3)
  C3  .044(3)  .045(4)  .036(3)  .002(3)  -.009(2)  .015(3)
  C4  .045(3)  .038(3)  .043(4)  .005(2)  .000(3)  .015(3)
  C5  .032(2)  .028(3)  .035(3)  -.001(2)  .002(2)  .002(2)
  C6  .038(3)  .031(3)  .048(4)  .003(2)  .011(3)  .006(3)
  C7  .040(3)  .029(3)  .036(3)  -.003(2)  .000(2)  -.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
  Hg N . 2.208(5) yes
  Hg Br1 . 2.4120(10) yes
  Hg O1 . 2.425(4) yes
  Hg O4 . 2.599(4) yes
  Hg O5 . 2.634(5) yes
  N C5 . 1.332(7) ?
  N C1 . 1.358(7) ?
  O1 C6 . 1.260(8) ?
  O2 C6 . 1.241(7) ?
  O3 C7 . 1.298(7) ?
  O3 H31 .  .85(5) ?
  O4 C7 . 1.215(6) ?
  O5 H51 .  .85(7) ?
  O5 H52 .  .85(7) ?
  C1 C2 . 1.383(8) ?
  C1 C7 . 1.488(8) ?
  C2 C3 . 1.385(8) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.356(9) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.396(8) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.518(8) ?