#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202353.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_2202353
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1296
_journal_page_last  o1298
_publ_section_title
;
1-Carbamoylguanidinium hydrogenselenite
;
loop_
_publ_author_name
  'Ritchie, Lyndsey K.'
  'Harrison, William T. A.'
_chemical_name_common  'guanylurea selenite'
_chemical_formula_moiety  'C2 H7 N4 O 1+, H Se O3 1-'
_chemical_formula_sum  'C2 H8 N4 O4 Se'
_chemical_formula_iupac  'C2 H7 N4 O 1+, H Se O3 1-'
_chemical_formula_weight  231.08
_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  6.7643(4)
_cell_length_b  7.9045(5)
_cell_length_c  8.2612(5)
_cell_angle_alpha  63.0210(10)
_cell_angle_beta  81.4140(10)
_cell_angle_gamma  72.2000(10)
_cell_volume  374.77(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.048
_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
  Se1 0.46138(3) 0.22877(3) 0.59621(3) 0.02838(8) Uani d . 1 . . Se
  O1 0.5058(3) 0.3655(3) 0.3802(2) 0.0374(4) Uani d . 1 . . O
  O2 0.2742(3) 0.1347(2) 0.5863(2) 0.0370(3) Uani d . 1 . . O
  O3 0.6765(3) 0.0192(3) 0.6524(3) 0.0456(4) Uani d . 1 . . O
  H8 0.6887 -0.0448 0.5726 0.055 Uiso d R 1 . . H
  O4 -0.1792(2) 0.6594(3) 0.0737(2) 0.0421(4) Uani d . 1 . . O
  N1 -0.0675(3) 0.4162(3) 0.3471(3) 0.0375(4) Uani d . 1 . . N
  H1 -0.1853 0.3888 0.3756 0.045 Uiso calc R 1 . . H
  H2 0.0334 0.3503 0.4224 0.045 Uiso calc R 1 . . H
  N2 0.1542(3) 0.5944(3) 0.1572(2) 0.0311(4) Uani d . 1 . . N
  H3 0.2431 0.5226 0.2430 0.037 Uiso calc R 1 . . H
  N3 0.0864(3) 0.8605(3) -0.1300(3) 0.0370(4) Uani d . 1 . . N
  H4 0.1293 0.9478 -0.2251 0.044 Uiso calc R 1 . . H
  H5 -0.0406 0.8570 -0.1221 0.044 Uiso calc R 1 . . H
  N4 0.4101(3) 0.7369(3) -0.0081(3) 0.0414(5) Uani d . 1 . . N
  H6 0.4543 0.8237 -0.1026 0.050 Uiso calc R 1 . . H
  H7 0.4931 0.6526 0.0797 0.050 Uiso calc R 1 . . H
  C1 0.2143(3) 0.7331(3) 0.0024(3) 0.0282(4) Uani d . 1 . . C
  C2 -0.0415(3) 0.5601(3) 0.1869(3) 0.0294(4) Uani d . 1 . . C
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
  Se1 0.03106(12) 0.02730(11) 0.02449(11) -0.01114(8) -0.00084(7) -0.00710(8)
  O1 0.0357(8) 0.0368(9) 0.0298(8) -0.0181(7) -0.0015(6) -0.0006(6)
  O2 0.0345(8) 0.0369(8) 0.0381(8) -0.0193(7) 0.0035(6) -0.0101(7)
  O3 0.0421(10) 0.0418(10) 0.0448(10) 0.0037(8) -0.0196(8) -0.0158(8)
  O4 0.0246(7) 0.0523(11) 0.0352(8) -0.0151(7) -0.0062(6) -0.0024(8)
  N1 0.0312(9) 0.0384(10) 0.0322(9) -0.0159(8) -0.0016(7) -0.0019(8)
  N2 0.0226(8) 0.0364(10) 0.0249(8) -0.0104(7) -0.0044(6) -0.0025(7)
  N3 0.0285(9) 0.0403(10) 0.0299(9) -0.0143(8) -0.0052(7) -0.0002(8)
  N4 0.0257(9) 0.0519(12) 0.0376(10) -0.0176(9) -0.0023(7) -0.0066(9)
  C1 0.0247(9) 0.0321(10) 0.0257(9) -0.0104(8) -0.0014(7) -0.0086(8)
  C2 0.0253(9) 0.0320(10) 0.0272(9) -0.0103(8) -0.0002(7) -0.0081(8)
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
  Se1 O1 . 1.6523(15) yes
  Se1 O2 . 1.6807(16) yes
  Se1 O3 . 1.7626(17) yes
  O3 H8 . 0.9787 ?
  O4 C2 . 1.227(3) yes
  N1 C2 . 1.328(3) yes
  N1 H1 . 0.8600 ?
  N1 H2 . 0.8600 ?
  N2 C1 . 1.359(3) yes
  N2 C2 . 1.396(3) yes
  N2 H3 . 0.8600 ?
  N3 C1 . 1.308(3) yes
  N3 H4 . 0.8600 ?
  N3 H5 . 0.8600 ?
  N4 C1 . 1.323(3) yes
  N4 H6 . 0.8600 ?
  N4 H7 . 0.8600 ?
_cod_database_code 2202353