data_2011329
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1077
_journal_page_last  1078
_publ_section_title
;
 Sodium 5-nitro-2-pyridonate trihydrate
;
loop_
_publ_author_name
  ' Muthuraman, Meiyappan  '
  ' Nicoud, Jean-Fran\,cois  '
  ' Bagieu-Beucher, Muriel  '
_chemical_formula_moiety  'C5 H3 N2  O3 - , Na + , 3H2 O '
_chemical_formula_sum  'C5 H9 N2 Na O6 '
_chemical_formula_iupac  'Na(C5 H3 N2 O3 ) , 3H2 O'
_chemical_formula_weight  216.13
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  -z'
_cell_length_a  7.0044(5)
_cell_length_b  11.1820(10)
_cell_length_c  6.3971(8)
_cell_angle_alpha  102.978(8)
_cell_angle_beta  104.697(4)
_cell_angle_gamma  74.017(8)
_cell_volume  459.40(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.562
_diffrn_ambient_temperature  296.2
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Na1  .60107(8)  .44741(5)  .75827(8)  .0414(2) Uani d ? . 1.000
  O1  .9347(2)  -.30740(9)  .6454(2)  .0450(3) Uani d ? . 1.000
  O2  .6122(2)  .13815(11)  .1563(2)  .0690(4) Uani d ? . 1.000
  O3  .6263(2)  .24290(10)  .4802(2)  .0698(4) Uani d ? . 1.000
  O4  .9128(2)  .3444(2)  .9266(2)  .0906(5) Uani d ? . 1.000
  O5  .5640(2)  .63327(9) 1.0299(2)  .0470(3) Uani d ? . 1.000
  O6  .27311(13)  .50049(9)  .5196(2)  .0406(3) Uani d ? . 1.000
  N1  .7957(2)  -.19659(11)  .3649(2)  .0501(4) Uani d ? . 1.000
  N2  .6485(2)  .14286(11)  .3564(2)  .0391(4) Uani d ? . 1.000
  C1  .8650(2)  -.20009(12)  .5839(2)  .0328(4) Uani d ? . 1.000
  C2  .8558(2)  -.08602(13)  .7355(2)  .0411(4) Uani d ? . 1.000
  C3  .7846(2)  .02772(13)  .6660(2)  .0406(4) Uani d ? . 1.000
  C4  .7209(2)  .02791(12)  .4430(2)  .0310(4) Uani d ? . 1.000
  C5  .7277(2)  -.08527(13)  .3005(2)  .0464(4) Uani d ? . 1.000
  H1  .9064  -.0890  .9084  .062 Uiso c ? . 1.000
  H2  .7776  .1143  .7810  .061 Uiso c ? . 1.000
  H3  .6745  -.0824  .1273  .070 Uiso c ? . 1.000
  H4 1.0199  .3138  .8470  .137 Uiso c ? . 1.000
  H5  .9576  .3296 1.0336  .137 Uiso c ? . 1.000
  H6  .6662  .6673 1.1405  .071 Uiso c ? . 1.000
  H7  .5131  .6862  .9925  .071 Uiso c ? . 1.000
  H8  .1888  .5589  .5766  .061 Uiso c ? . 1.000
  H9  .2200  .4385  .4619  .061 Uiso c ? . 1.000
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
  Na1  .0456(4)  .0411(4)  .0359(4)  -.0055(3)  .0073(2)  .0100(3)
  O1  .0548(6)  .0331(6)  .0442(6)  -.0059(5)  .0039(5)  .0133(5)
  O2  .1104(10)  .0446(7)  .0462(8)  -.0076(7)  .0053(6)  .0208(6)
  O3  .1015(10)  .0264(6)  .0678(9)  -.0067(6)  .0088(7)  .0003(6)
  O4  .0630(8)  .1352(13)  .0460(8)  .0288(8)  .0081(6)  .0276(8)
  O5  .0608(7)  .0361(6)  .0439(6)  -.0153(5)  .0000(5)  .0131(5)
  O6  .0380(5)  .0329(5)  .0501(6)  -.0059(4)  .0103(4)  .0066(4)
  N1  .0832(9)  .0269(7)  .0315(7)  -.0061(6)  .0049(6)  .0031(5)
  N2  .0413(7)  .0301(7)  .0448(8)  -.0076(5)  .0062(5)  .0079(6)
  C1  .0327(7)  .0330(8)  .0332(8)  -.0067(5)  .0061(5)  .0083(6)
  C2  .0513(8)  .0393(9)  .0291(8)  -.0105(7)  .0019(6)  .0055(6)
  C3  .0505(8)  .0334(8)  .0335(8)  -.0104(6)  .0058(6)  -.0012(6)
  C4  .0327(7)  .0264(7)  .0338(8)  -.0058(5)  .0071(5)  .0053(6)
  C5  .0724(10)  .0318(8)  .0294(8)  -.0059(7)  .0080(7)  .0043(6)
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
  Na1 O3 . . 2.556(2) ?
  Na1 O4 . . 2.288(2) ?
  Na1 O5 . . 2.391(2) ?
  Na1 O5 . 2_667 2.430(2) ?
  Na1 O6 . . 2.4160(10)
  ?
  Na1 O6 . 2_666 2.4120(10)
  ?
  O1 C1 . . 1.275(2) ?
  O2 N2 . . 1.232(2) ?
  O3 N2 . . 1.213(2) ?
  O4 H4 . .  .96 no
  O4 H5 . .  .71 no
  O5 H6 . .  .97 no
  O5 H7 . .  .66 no
  O6 H8 . .  .84 no
  O6 H9 . .  .84 no
  N1 C1 . . 1.367(2) ?
  N1 C5 . . 1.323(3) ?
  N2 C4 . . 1.426(2) ?
  C1 C2 . . 1.415(3) ?
  C2 C3 . . 1.362(3) ?
  C2 H1 . . 1.08 no
  C3 C4 . . 1.383(3) ?
  C3 H2 . . 1.07 no
  C4 C5 . . 1.380(3) ?
  C5 H3 . . 1.08 no