#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013372.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_2013372
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m255
_journal_page_last  m258
_publ_section_title
;
Barium bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionate]
trihydrate: coordination polymer chains linked by hydrogen bonds
;
loop_
_publ_author_name
  'L\'opez Garz\'on, Rafael'
  'Godino Salido, M. Luz'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C10 H16 Ba N8 O9'
_chemical_formula_sum  'C10 H16 Ba N8 O9'
_chemical_formula_iupac  '[Ba (C5 H5 N4 O3)2 (H2 O)3]'
_chemical_formula_weight  529.65
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.75940(10)
_cell_length_b  11.2513(3)
_cell_length_c  12.6048(2)
_cell_angle_alpha  106.467(2)
_cell_angle_beta  92.9110(10)
_cell_angle_gamma  99.9350(10)
_cell_volume  900.46(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.953
_diffrn_ambient_temperature  120(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
  Ba1 0.369848(18) 0.509100(11) 0.351704(10) 0.00851(7) Uani d . 1 . . Ba
  O1 0.2337(3) 0.49118(18) 0.55253(16) 0.0138(4) Uani d . 1 . . O
  O2 -0.0037(3) 0.32634(19) 0.32702(18) 0.0200(4) Uani d . 1 . . O
  O3 0.0645(3) 0.65064(18) 0.37146(17) 0.0152(4) Uani d . 1 . . O
  N11 0.8127(3) 0.5797(2) 0.15918(19) 0.0144(5) Uani d . 1 . . N
  C13 0.5650(4) 0.2546(3) -0.0094(3) 0.0183(6) Uani d . 1 . . C
  C12 0.7010(4) 0.4606(3) 0.1292(2) 0.0136(5) Uani d . 1 . . C
  O12 0.6292(3) 0.4111(2) 0.19801(18) 0.0197(4) Uani d . 1 . . O
  N13 0.6609(3) 0.3878(2) 0.01561(19) 0.0124(4) Uani d . 1 . . N
  C14 0.6967(4) 0.4394(2) -0.0701(2) 0.0111(5) Uani d . 1 . . C
  O14 0.6357(3) 0.37826(18) -0.16708(16) 0.0146(4) Uani d . 1 . . O
  C15 0.8093(4) 0.5693(3) -0.0372(2) 0.0120(5) Uani d . 1 . . C
  N15 0.8521(3) 0.6148(2) -0.1218(2) 0.0141(4) Uani d . 1 . . N
  O15 0.9579(3) 0.72742(19) -0.10135(18) 0.0199(4) Uani d . 1 . . O
  C16 0.8658(4) 0.6331(3) 0.0807(2) 0.0128(5) Uani d . 1 . . C
  N16 0.9716(4) 0.7505(2) 0.1111(2) 0.0171(5) Uani d . 1 . . N
  N21 0.5886(3) 0.7722(2) 0.43837(19) 0.0130(4) Uani d . 1 . . N
  C22 0.5983(4) 0.7828(2) 0.5479(2) 0.0121(5) Uani d . 1 . . C
  O22 0.5342(3) 0.68965(18) 0.57903(18) 0.0175(4) Uani d . 1 . . O
  N23 0.6781(4) 0.8980(2) 0.6287(2) 0.0149(5) Uani d . 1 . . N
  C23 0.6800(6) 0.9033(3) 0.7461(3) 0.0271(7) Uani d . 1 . . C
  C24 0.7623(4) 1.0050(2) 0.6018(2) 0.0146(5) Uani d . 1 . . C
  O24 0.8411(3) 1.10250(19) 0.67474(19) 0.0245(5) Uani d . 1 . . O
  C25 0.7492(4) 0.9940(2) 0.4835(2) 0.0123(5) Uani d . 1 . . C
  N25 0.8242(3) 1.1009(2) 0.4611(2) 0.0161(5) Uani d . 1 . . N
  O25 0.8216(3) 1.0996(2) 0.35792(19) 0.0231(5) Uani d . 1 . . O
  C26 0.6595(4) 0.8727(2) 0.4049(2) 0.0120(5) Uani d . 1 . . C
  N26 0.6451(4) 0.8600(2) 0.2975(2) 0.0205(5) Uani d . 1 . . N
  H1A 0.1435 0.4273 0.5622 0.017 Uiso d R 1 . . H
  H1B 0.2098 0.5641 0.5973 0.017 Uiso d R 1 . . H
  H2A -0.0439 0.2630 0.3457 0.024 Uiso d R 1 . . H
  H2B -0.0234 0.2970 0.2591 0.024 Uiso d R 1 . . H
  H3A 0.1131 0.7261 0.3983 0.018 Uiso d R 1 . . H
  H3B -0.0040 0.6377 0.3123 0.018 Uiso d R 1 . . H
  H13A 0.4183 0.2471 -0.0101 0.027 Uiso calc R 1 . . H
  H13B 0.6153 0.2201 0.0476 0.027 Uiso calc R 1 . . H
  H13C 0.5972 0.2073 -0.0824 0.027 Uiso calc R 1 . . H
  H16A 1.0053 0.7915 0.1820 0.021 Uiso calc R 1 . . H
  H16B 1.0081 0.7873 0.0602 0.021 Uiso calc R 1 . . H
  H21A 0.6780 0.9897 0.7911 0.041 Uiso calc R 1 . . H
  H21B 0.8025 0.8779 0.7697 0.041 Uiso calc R 1 . . H
  H21C 0.5608 0.8458 0.7562 0.041 Uiso calc R 1 . . H
  H26A 0.5898 0.7866 0.2496 0.025 Uiso calc R 1 . . H
  H26B 0.6908 0.9249 0.2737 0.025 Uiso calc 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
  Ba1 0.00978(10) 0.00822(10) 0.00699(11) 0.00011(6) -0.00006(6) 0.00254(7)
  O1 0.0118(8) 0.0137(9) 0.0145(10) -0.0002(7) 0.0029(7) 0.0033(8)
  O2 0.0264(11) 0.0144(9) 0.0169(11) -0.0049(8) -0.0005(8) 0.0065(8)
  O3 0.0154(9) 0.0103(9) 0.0185(10) -0.0005(7) -0.0021(7) 0.0043(8)
  N11 0.0135(10) 0.0188(11) 0.0093(11) 0.0043(9) 0.0001(8) 0.0012(9)
  C13 0.0182(13) 0.0148(13) 0.0209(15) 0.0021(10) 0.0018(11) 0.0044(11)
  C12 0.0122(11) 0.0184(13) 0.0109(13) 0.0078(10) 0.0020(9) 0.0027(10)
  O12 0.0209(10) 0.0267(11) 0.0150(10) 0.0066(8) 0.0058(8) 0.0100(9)
  N13 0.0114(10) 0.0138(11) 0.0114(11) 0.0024(8) 0.0008(8) 0.0031(9)
  C14 0.0093(11) 0.0137(12) 0.0104(12) 0.0045(9) 0.0007(9) 0.0025(10)
  O14 0.0173(9) 0.0150(9) 0.0089(9) 0.0010(7) -0.0023(7) 0.0017(7)
  C15 0.0088(11) 0.0168(12) 0.0097(12) 0.0027(9) -0.0001(9) 0.0029(10)
  N15 0.0122(10) 0.0152(11) 0.0142(12) 0.0018(8) 0.0008(8) 0.0039(9)
  O15 0.0227(10) 0.0171(10) 0.0158(10) -0.0050(8) -0.0006(8) 0.0038(8)
  C16 0.0090(11) 0.0162(13) 0.0116(13) 0.0056(10) 0.0003(9) 0.0001(10)
  N16 0.0192(11) 0.0181(12) 0.0091(11) 0.0001(9) -0.0022(9) -0.0012(9)
  N21 0.0159(10) 0.0080(10) 0.0124(11) -0.0016(8) -0.0009(8) 0.0018(8)
  C22 0.0116(11) 0.0085(11) 0.0150(13) 0.0023(9) -0.0006(9) 0.0014(10)
  O22 0.0221(10) 0.0121(9) 0.0197(11) 0.0020(8) 0.0025(8) 0.0074(8)
  N23 0.0213(11) 0.0110(10) 0.0110(11) 0.0013(9) -0.0015(9) 0.0026(9)
  C23 0.0482(19) 0.0213(15) 0.0120(14) 0.0088(14) 0.0011(13) 0.0043(12)
  C24 0.0132(12) 0.0104(12) 0.0182(14) 0.0038(9) -0.0016(10) 0.0006(10)
  O24 0.0333(12) 0.0119(9) 0.0196(11) -0.0030(8) -0.0090(9) -0.0026(8)
  C25 0.0100(11) 0.0093(11) 0.0164(13) 0.0005(9) -0.0004(9) 0.0031(10)
  N25 0.0142(10) 0.0123(11) 0.0217(13) 0.0017(8) 0.0017(9) 0.0054(9)
  O25 0.0298(11) 0.0164(10) 0.0245(12) 0.0003(8) 0.0060(9) 0.0104(9)
  C26 0.0101(11) 0.0094(11) 0.0150(13) 0.0012(9) 0.0005(9) 0.0017(10)
  N26 0.0292(13) 0.0137(11) 0.0147(12) -0.0040(10) 0.0016(10) 0.0031(9)
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
  Ba1 O1 . 2.7852(19) y
  Ba1 O2 . 2.910(2) y
  Ba1 O3 . 2.7966(19) y
  Ba1 O12 . 2.800(2) y
  Ba1 O22 . 3.028(2) y
  O1 H1A . 0.90 no
  O1 H1B . 0.90 no
  O2 H2A . 0.82 no
  O2 H2B . 0.82 no
  O3 H3A . 0.82 no
  O3 H3B . 0.82 no
  N11 C12 . 1.358(4) y
  C12 N13 . 1.419(3) y
  N13 C14 . 1.377(3) y
  C14 C15 . 1.459(4) y
  C15 C16 . 1.453(4) y
  C16 N11 . 1.329(4) y
  C12 O12 . 1.234(3) y
  C13 N13 . 1.464(3) y
  C14 O14 . 1.230(3) y
  C15 N15 . 1.332(4) y
  N15 O15 . 1.291(3) y
  C16 N16 . 1.328(4) y
  C13 H13A . 0.98 no
  C13 H13B . 0.98 no
  C13 H13C . 0.98 no
  N16 H16A . 0.88 no
  N16 H16B . 0.88 no
  Ba1 N21 . 2.938(2) y
  Ba1 N15 2_665 3.023(2) y
  Ba1 O1 2_666 2.8836(19) y
  Ba1 O14 2_665 2.9501(19) y
  Ba1 O22 2_666 2.7809(19) y
  N21 C22 . 1.349(4) y
  C22 N23 . 1.401(3) y
  N23 C24 . 1.379(4) y
  C24 C25 . 1.457(4) y
  C25 C26 . 1.449(4) y
  C26 N21 . 1.338(3) y
  C22 O22 . 1.239(3) y
  N23 C23 . 1.464(4) y
  C24 O24 . 1.228(3) y
  C25 N25 . 1.335(3) y
  N25 O25 . 1.295(3) y
  C26 N26 . 1.316(4) y
  C23 H21A . 0.98 no
  C23 H21B . 0.98 no
  C23 H21C . 0.98 no
  N26 H26A . 0.88 no
  N26 H26B . 0.88 no
_cod_database_code 2013372