#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202604.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_2202604
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o983
_journal_page_last  o985
_publ_section_title
;
Cytosinium nitrate
;
loop_
_publ_author_name
  'Cherouana, Aouatef'
  'Bouchouit, Karim'
  'Bendjeddou, Lamia'
  'Benali-Cherif, Nourredine'
_chemical_name_common  'Cytosinium bisulfate'
_chemical_formula_moiety  'C4 H6 N3 O 1+, N O3 1-'
_chemical_formula_sum  'C4 H6 N4 O4'
_chemical_formula_structural  'C4 H6 N4 O4'
_chemical_formula_iupac  'C4 H6 N3 O 1+, N O3 1-'
_chemical_formula_weight  174.13
_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  6.5300(2)
_cell_length_b  6.7240(2)
_cell_length_c  9.2110(3)
_cell_angle_alpha  71.96(2)
_cell_angle_beta  72.84(3)
_cell_angle_gamma  73.75(3)
_cell_volume  359.44(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.609
_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
  O1 0.2496(2) 0.59645(18) 0.70155(13) 0.0522(4) Uani d . 1 . . O
  O7 0.2601(2) 0.64175(17) 0.06706(14) 0.0514(4) Uani d . 1 . . O
  N3 0.2631(2) 0.33556(19) 0.26056(14) 0.0375(3) Uani d . 1 . . N
  H3 0.2750 0.4001 0.3241 0.045 Uiso calc R 1 . . H
  O2 0.2593(2) 0.28692(18) 0.67381(15) 0.0561(4) Uani d . 1 . . O
  N1 0.2401(2) 0.34027(19) 0.01434(15) 0.0390(3) Uani d . 1 . . N
  H1 0.2352 0.4051 -0.0814 0.047 Uiso calc R 1 . . H
  O3 0.2460(2) 0.56423(19) 0.47820(13) 0.0538(4) Uani d . 1 . . O
  N8 0.2566(2) 0.0355(2) 0.46429(16) 0.0453(4) Uani d . 1 . . N
  H8A 0.2644 0.1087 0.5236 0.054 Uiso calc R 1 . . H
  H8B 0.2507 -0.0974 0.5019 0.054 Uiso calc R 1 . . H
  N 0.2525(2) 0.4804(2) 0.61792(14) 0.0383(3) Uani d . 1 . . N
  C2 0.2551(2) 0.4538(2) 0.10955(18) 0.0368(4) Uani d . 1 . . C
  C4 0.2537(2) 0.1266(2) 0.31673(18) 0.0359(4) Uani d . 1 . . C
  C6 0.2327(3) 0.1300(3) 0.0642(2) 0.0415(4) Uani d . 1 . . C
  H6 0.2231 0.0610 -0.0060 0.050 Uiso calc R 1 . . H
  C5 0.2389(3) 0.0185(2) 0.2118(2) 0.0424(4) Uani d . 1 . . C
  H5 0.2336 -0.1257 0.2442 0.051 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
  O1 0.0809(8) 0.0434(7) 0.0387(7) -0.0139(6) -0.0144(6) -0.0175(5)
  O7 0.0786(8) 0.0320(6) 0.0474(7) -0.0182(5) -0.0147(6) -0.0090(5)
  N3 0.0509(7) 0.0329(7) 0.0358(7) -0.0128(5) -0.0122(6) -0.0127(5)
  O2 0.0915(9) 0.0344(6) 0.0439(7) -0.0186(6) -0.0192(6) -0.0034(5)
  N1 0.0517(7) 0.0360(7) 0.0331(7) -0.0120(5) -0.0108(5) -0.0105(5)
  O3 0.0870(9) 0.0452(7) 0.0320(7) -0.0170(6) -0.0199(6) -0.0048(5)
  N8 0.0635(9) 0.0351(7) 0.0399(8) -0.0128(6) -0.0172(6) -0.0056(5)
  N 0.0468(7) 0.0362(7) 0.0319(7) -0.0092(5) -0.0075(5) -0.0092(5)
  C2 0.0425(8) 0.0327(8) 0.0380(8) -0.0101(6) -0.0084(6) -0.0115(6)
  C4 0.0378(7) 0.0315(7) 0.0394(9) -0.0066(5) -0.0099(6) -0.0097(6)
  C6 0.0500(9) 0.0363(8) 0.0455(9) -0.0094(6) -0.0113(7) -0.0192(6)
  C5 0.0573(9) 0.0288(7) 0.0457(10) -0.0109(6) -0.0132(7) -0.0126(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
  O1 N . 1.2483(17) y
  O2 N . 1.2352(17) y
  O3 N . 1.2432(17) y
  O7 C2 . 1.2084(18) y
  N3 C4 . 1.3510(19) y
  N3 C2 . 1.3799(19) y
  N3 H3 . 0.8600 ?
  N1 C6 . 1.355(2) y
  N1 C2 . 1.3670(18) y
  N1 H1 . 0.8600 ?
  N8 C4 . 1.310(2) y
  N8 H8A . 0.8600 ?
  N8 H8B . 0.8600 ?
  C4 C5 . 1.415(2) y
  C6 C5 . 1.339(2) y
  C6 H6 . 0.9300 ?
  C5 H5 . 0.9300 ?