#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013371.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_2013371
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o340
_journal_page_last  o342
_publ_section_title
;
6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione forms a
three-dimensional hydrogen-bonded framework structure
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Godino Salido, M. Luz'
  'Guti\'errez Valero, M. Dolores'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C5 H6 N4 O3'
_chemical_formula_sum  'C5 H6 N4 O3'
_chemical_formula_iupac  'C5 H6 N4 O3'
_chemical_formula_weight  170.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.9634(3)
_cell_length_b  11.1829(9)
_cell_length_c  11.7960(8)
_cell_angle_alpha  90.00
_cell_angle_beta  102.665(4)
_cell_angle_gamma  90.00
_cell_volume  638.81(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.769
_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
  N1 0.6958(3) 0.40093(12) 0.41374(12) 0.0169(3) Uani d . 1 . . N
  C2 0.4930(3) 0.45663(15) 0.33287(14) 0.0156(4) Uani d . 1 . . C
  O2 0.3284(2) 0.52409(11) 0.36355(10) 0.0208(3) Uani d . 1 . . O
  N3 0.4814(3) 0.43161(12) 0.21777(11) 0.0148(3) Uani d . 1 . . N
  C31 0.2701(3) 0.49157(15) 0.12970(14) 0.0182(4) Uani d . 1 . . C
  C4 0.6580(3) 0.35010(14) 0.17997(14) 0.0151(4) Uani d . 1 . . C
  O4 0.6195(2) 0.32622(11) 0.07656(10) 0.0194(3) Uani d . 1 . . O
  C5 0.8787(3) 0.29996(14) 0.26872(14) 0.0154(4) Uani d . 1 . . C
  N5 1.0602(3) 0.23116(12) 0.22777(12) 0.0169(3) Uani d . 1 . . N
  O5 1.2584(2) 0.18399(11) 0.30075(11) 0.0218(3) Uani d . 1 . . O
  C6 0.8911(3) 0.32605(14) 0.38832(14) 0.0148(4) Uani d . 1 . . C
  N6 1.0775(3) 0.28214(13) 0.47405(12) 0.0189(3) Uani d . 1 . . N
  H1 0.6999 0.4147 0.4876 0.020 Uiso calc R 1 . . H
  H31A 0.1662 0.5475 0.1678 0.027 Uiso calc R 1 . . H
  H31B 0.1439 0.4318 0.0864 0.027 Uiso calc R 1 . . H
  H31C 0.3592 0.5355 0.0760 0.027 Uiso calc R 1 . . H
  H6A 1.0750 0.3011 0.5462 0.023 Uiso calc R 1 . . H
  H6B 1.2055 0.2336 0.4596 0.023 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
  N1 0.0193(8) 0.0202(7) 0.0113(7) 0.0027(6) 0.0032(6) -0.0008(5)
  C2 0.0172(8) 0.0147(8) 0.0152(8) -0.0024(6) 0.0042(7) 0.0005(6)
  O2 0.0229(7) 0.0220(7) 0.0176(6) 0.0059(5) 0.0045(5) -0.0002(5)
  N3 0.0168(7) 0.0145(7) 0.0125(7) 0.0002(5) 0.0019(6) 0.0009(5)
  C31 0.0215(9) 0.0176(9) 0.0146(8) 0.0031(6) 0.0018(7) 0.0018(6)
  C4 0.0158(8) 0.0150(8) 0.0150(8) -0.0041(6) 0.0047(7) -0.0004(6)
  O4 0.0211(7) 0.0237(7) 0.0132(6) -0.0011(5) 0.0032(5) -0.0024(5)
  C5 0.0174(9) 0.0142(8) 0.0148(8) -0.0024(6) 0.0036(7) 0.0008(6)
  N5 0.0173(7) 0.0153(7) 0.0181(7) -0.0008(5) 0.0041(6) 0.0022(5)
  O5 0.0196(7) 0.0231(7) 0.0218(6) 0.0032(5) 0.0029(5) 0.0029(5)
  C6 0.0144(8) 0.0138(8) 0.0163(8) -0.0024(6) 0.0034(6) 0.0016(6)
  N6 0.0198(8) 0.0222(8) 0.0144(7) 0.0024(6) 0.0031(6) 0.0015(6)
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
  N1 C2 . 1.375(2) y
  C2 N3 . 1.375(2) y
  N3 C4 . 1.403(2) y
  C4 C5 . 1.452(2) y
  C5 C6 . 1.429(2) y
  C6 N1 . 1.363(2) y
  C2 O2 . 1.224(2) y
  N3 C31 . 1.466(2) y
  C4 O4 . 1.222(2) y
  C5 N5 . 1.352(2) y
  N5 O5 . 1.271(2) y
  C6 N6 . 1.308(2) y
  N1 H1 . 0.88 no
  C31 H31A . 0.98 no
  C31 H31B . 0.98 no
  C31 H31C . 0.98 no
  N6 H6A . 0.88 no
  N6 H6B . 0.88 no