data_2012137
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  918
_journal_page_last  921
_publ_section_title
;
[6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)dionato]sodium
dihydrate at 150 K: coordination-polymer ladders linked by hydrogen bonds
;
loop_
_publ_author_name
  'Cuesta, Rafael'
  "Arranz-Mascar\'os, Paloma"
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C5 H9 N4 Na O5'
_chemical_formula_sum  'C5 H9 N4 Na O5'
_chemical_formula_iupac  'Na(C5 H5 N4 O3 ) , 2H2 O '
_chemical_formula_weight  228.15
_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  7.0529(2)
_cell_length_b  8.1852(2)
_cell_length_c  8.7450(6)
_cell_angle_alpha  63.365(2)
_cell_angle_beta  89.575(2)
_cell_angle_gamma  88.637(3)
_cell_volume  451.14(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.680
_diffrn_ambient_temperature  150(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
  Na1  .33332(11)  .85236(10)  -.03829(9)  .0208(2) Uani d . 1 . . Na
  N1  .2136(2) 1.1757(2)  .2375(2)  .0173(4) Uani d . 1 . . N
  C2  .2930(3) 1.0124(2)  .2665(2)  .0161(4) Uani d . 1 . . C
  O2  .34758(19)  .98198(18)  .14710(17)  .0223(3) Uani d . 1 . . O
  N3  .3163(2)  .8730(2)  .4347(2)  .0168(4) Uani d . 1 . . N
  C3  .3853(3)  .6917(3)  .4593(3)  .0234(5) Uani d . 1 . . C
  C4  .2890(3)  .9018(2)  .5771(2)  .0164(4) Uani d . 1 . . C
  O4  .33343(19)  .78137(17)  .72124(17)  .0218(3) Uani d . 1 . . O
  C5  .2073(3) 1.0790(2)  .5451(2)  .0159(4) Uani d . 1 . . C
  N5  .1774(2) 1.1008(2)  .6860(2)  .0215(4) Uani d . 1 . . N
  O5  .0999(2) 1.25185(19)  .66934(18)  .0268(4) Uani d . 1 . . O
  C6  .1694(3) 1.2109(2)  .3691(2)  .0156(4) Uani d . 1 . . C
  N6  .0943(2) 1.3722(2)  .3366(2)  .0223(4) Uani d . 1 . . N
  O7  .03812(19)  .72028(17)  .05121(17)  .0220(3) Uani d . 1 . . O
  O8  .5538(2)  .61206(19)  .0984(2)  .0378(4) Uani d . 1 . . O
  H3A  .4198  .6974  .3483  .035 Uiso calc PR  .50 . . H
  H3B  .2853  .6025  .5114  .035 Uiso calc PR  .50 . . H
  H3C  .4969  .6546  .5344  .035 Uiso calc PR  .50 . . H
  H3D  .3815  .6056  .5811  .035 Uiso calc PR  .50 . . H
  H3E  .5160  .7005  .4180  .035 Uiso calc PR  .50 . . H
  H3F  .3044  .6484  .3950  .035 Uiso calc PR  .50 . . H
  H6A  .0742 1.4542  .2302  .027 Uiso calc R 1 . . H
  H6B  .0642 1.3979  .4215  .027 Uiso calc R 1 . . H
  H71  -.0375  .7447  -.0303  .033 Uiso d R 1 . . H
  H72  -.0203  .7550  .1160  .033 Uiso d R 1 . . H
  H81  .5625  .4975  .1476  .057 Uiso d R 1 . . H
  H82  .6407  .6478  .0254  .057 Uiso d R 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
  Na1  .0288(5)  .0220(4)  .0114(4)  .0011(3)  -.0004(3)  -.0073(3)
  N1  .0236(9)  .0184(8)  .0095(8)  .0021(7)  -.0006(6)  -.0059(6)
  C2  .0188(9)  .0193(9)  .0098(9)  -.0009(7)  -.0003(7)  -.0061(7)
  O2  .0316(8)  .0243(7)  .0142(8)  .0016(6)  .0026(6)  -.0116(6)
  N3  .0222(8)  .0158(8)  .0124(9)  .0014(6)  -.0003(6)  -.0065(6)
  C3  .0324(11)  .0169(10)  .0222(11)  .0024(8)  .0001(9)  -.0101(8)
  C4  .0159(9)  .0195(9)  .0126(9)  -.0033(7)  -.0002(7)  -.0060(7)
  O4  .0310(8)  .0196(7)  .0116(7)  .0024(6)  -.0035(6)  -.0040(6)
  C5  .0178(9)  .0185(9)  .0120(10)  -.0009(7)  .0013(7)  -.0074(8)
  N5  .0247(9)  .0226(9)  .0198(9)  -.0026(7)  .0026(7)  -.0117(7)
  O5  .0367(8)  .0248(8)  .0198(8)  .0069(6)  .0009(6)  -.0112(6)
  C6  .0168(9)  .0157(9)  .0138(10)  .0001(7)  -.0001(7)  -.0064(8)
  N6  .0317(9)  .0201(8)  .0147(9)  .0050(7)  .0000(7)  -.0077(7)
  O7  .0264(7)  .0269(7)  .0125(7)  .0040(6)  -.0006(6)  -.0089(6)
  O8  .0395(9)  .0242(8)  .0340(10)  .0044(7)  -.0012(7)  .0006(7)
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
  Na1 O2 . 2.3052(15) y
  Na1 O7 . 2.3325(15) y
  Na1 O8 . 2.3431(16) y
  N1 C2 . 1.352(2) y
  C2 N3 . 1.408(2) y
  N3 C4 . 1.378(2) y
  C4 C5 . 1.454(3) y
  C5 C6 . 1.452(3) y
  C6 N1 . 1.339(2) y
  Na1 O4 1_554 2.4198(15) y
  Na1 N5 1_554 2.5872(18) y
  Na1 O2 2_675 2.6011(16) y
  C2 O2 . 1.234(2) y
  N3 C3 . 1.472(2) y
  C4 O4 . 1.240(2) y
  C5 N5 . 1.336(3) y
  N5 O5 . 1.287(2) y
  C6 N6 . 1.318(2) y
  C3 H3A .  .9800 no
  C3 H3B .  .9800 no
  C3 H3C .  .9800 no
  C3 H3D .  .9800 no
  C3 H3E .  .9800 no
  C3 H3F .  .9800 no
  N6 H6A .  .8800 no
  N6 H6B .  .8800 no
  O7 H71 .  .840 no
  O7 H72 .  .841 no
  O8 H81 .  .839 no
  O8 H82 .  .839 no