#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008182.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_2008182
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Phenathridinium hydrogenselenate monohydrate
;
loop_
_publ_author_name
  'Slouf, Miroslav'
  'Cisarova, Ivana'
_chemical_name_common  'phenanthridine hydrogenselenate monohydrate'
_chemical_formula_moiety  'C13 H10 N, H Se O4, H2 O'
_chemical_formula_sum  'C13 H13 N O5 Se'
_chemical_formula_iupac  'C13 H10 N 1+, H Se O4 1-, H2 O'
_chemical_formula_weight  342.20
_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  7.242(7)
_cell_length_b  10.010(7)
_cell_length_c  10.962(6)
_cell_angle_alpha  115.96(5)
_cell_angle_beta  90.89(3)
_cell_angle_gamma  107.84(7)
_cell_volume  669.6(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.697
_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
  Se 0.21323(6) 0.33064(5) 0.05414(4) 0.0441(2) Uani d . 1 . . Se
  O1 0.3353(6) 0.2119(5) -0.0005(5) 0.0691(10) Uani d . 1 . . O
  O2 0.1678(6) 0.3834(5) -0.0578(4) 0.0716(11) Uani d . 1 . . O
  O3 -0.0045(5) 0.2152(5) 0.0645(4) 0.0651(10) Uani d . 1 . . O
  H3O -0.0868 0.2576 0.0699 0.078 Uiso calc R 1 . . H
  O4 0.3072(7) 0.4730(5) 0.2037(4) 0.0839(14) Uani d . 1 . . O
  C1 0.2631(7) 0.9687(6) 0.2752(5) 0.0488(11) Uani d . 1 . . C
  H1 0.1890 0.8658 0.2099 0.059 Uiso calc R 1 . . H
  C2 0.3587(8) 1.0783(7) 0.2338(5) 0.0581(13) Uani d . 1 . . C
  H2 0.3476 1.0484 0.1401 0.070 Uiso calc R 1 . . H
  C3 0.4725(8) 1.2335(7) 0.3281(6) 0.0584(13) Uani d . 1 . . C
  H3 0.5358 1.3060 0.2975 0.070 Uiso calc R 1 . . H
  C4 0.4901(7) 1.2779(6) 0.4659(6) 0.0540(12) Uani d . 1 . . C
  H4 0.5660 1.3810 0.5295 0.065 Uiso calc R 1 . . H
  C5 0.3942(7) 1.1686(5) 0.5111(4) 0.0441(10) Uani d . 1 . . C
  C6 0.4104(7) 1.2150(5) 0.6514(5) 0.0536(11) Uani d P 0.50 . . C
  H6C 0.4893 1.3179 0.7138 0.064 Uiso calc PR 0.50 . . H
  N6 0.4104(7) 1.2150(5) 0.6514(5) 0.0536(11) Uani d P 0.50 . . N
  H6N 0.4833 1.3101 0.7091 0.064 Uiso calc PR 0.50 . . H
  C7 0.3167(8) 1.1165(6) 0.6985(4) 0.0568(12) Uani d P 0.50 . . C
  H7C 0.3311 1.1532 0.7933 0.068 Uiso calc PR 0.50 . . H
  N7 0.3167(8) 1.1165(6) 0.6985(4) 0.0568(12) Uani d P 0.50 . . N
  H7N 0.3300 1.1504 0.7862 0.068 Uiso calc PR 0.50 . . H
  C8 0.1980(7) 0.9612(6) 0.6131(5) 0.0476(11) Uani d . 1 . . C
  C9 0.1015(8) 0.8650(7) 0.6703(6) 0.0570(13) Uani d . 1 . . C
  H9 0.1164 0.9047 0.7654 0.068 Uiso calc R 1 . . H
  C10 -0.0154(8) 0.7112(8) 0.5852(7) 0.0644(14) Uani d . 1 . . C
  H10 -0.0810 0.6457 0.6219 0.077 Uiso calc R 1 . . H
  C11 -0.0349(8) 0.6544(7) 0.4439(6) 0.0607(13) Uani d . 1 . . C
  H11 -0.1135 0.5496 0.3867 0.073 Uiso calc R 1 . . H
  C12 0.0566(8) 0.7462(6) 0.3860(5) 0.0534(12) Uani d . 1 . . C
  H12 0.0391 0.7035 0.2906 0.064 Uiso calc R 1 . . H
  C13 0.1772(6) 0.9044(5) 0.4680(4) 0.0403(10) Uani d . 1 . . C
  C14 0.2768(6) 1.0115(5) 0.4168(4) 0.0412(10) Uani d . 1 . . C
  O1W -0.2586(6) 0.3456(6) 0.0822(7) 0.0895(16) Uani d G 1 . . O
  H1W -0.2135 0.4239 0.0587 0.107 Uiso d G 1 . . H
  H2W -0.3882 0.3024 0.0470 0.107 Uiso d G 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
  Se 0.0391(3) 0.0514(3) 0.0378(3) 0.0138(2) 0.00698(19) 0.0186(2)
  O1 0.055(2) 0.070(2) 0.091(3) 0.0329(19) 0.021(2) 0.037(2)
  O2 0.081(3) 0.083(3) 0.070(3) 0.031(2) 0.015(2) 0.050(2)
  O3 0.046(2) 0.076(2) 0.082(3) 0.0173(18) 0.0168(19) 0.047(2)
  O4 0.079(3) 0.070(3) 0.048(2) 0.000(2) -0.002(2) -0.001(2)
  C1 0.050(3) 0.057(3) 0.035(2) 0.019(2) 0.000(2) 0.017(2)
  C2 0.058(3) 0.081(4) 0.041(3) 0.026(3) 0.008(2) 0.033(3)
  C3 0.054(3) 0.068(3) 0.062(3) 0.019(3) 0.009(2) 0.039(3)
  C4 0.047(3) 0.054(3) 0.058(3) 0.017(2) 0.000(2) 0.024(2)
  C5 0.043(2) 0.050(2) 0.036(2) 0.022(2) -0.0006(18) 0.013(2)
  C6 0.061(3) 0.051(2) 0.040(2) 0.028(2) -0.006(2) 0.009(2)
  N6 0.061(3) 0.051(2) 0.040(2) 0.028(2) -0.006(2) 0.009(2)
  C7 0.076(3) 0.072(3) 0.033(2) 0.047(3) 0.009(2) 0.020(2)
  N7 0.076(3) 0.072(3) 0.033(2) 0.047(3) 0.009(2) 0.020(2)
  C8 0.053(3) 0.066(3) 0.034(2) 0.036(2) 0.011(2) 0.021(2)
  C9 0.063(3) 0.086(4) 0.051(3) 0.047(3) 0.025(2) 0.043(3)
  C10 0.058(3) 0.083(4) 0.079(4) 0.034(3) 0.023(3) 0.054(3)
  C11 0.049(3) 0.059(3) 0.076(4) 0.019(2) 0.008(3) 0.034(3)
  C12 0.053(3) 0.061(3) 0.045(3) 0.025(2) 0.006(2) 0.020(2)
  C13 0.041(2) 0.053(2) 0.035(2) 0.026(2) 0.0077(18) 0.021(2)
  C14 0.038(2) 0.055(3) 0.034(2) 0.026(2) 0.0043(17) 0.017(2)
  O1W 0.050(2) 0.097(4) 0.143(5) 0.022(2) 0.016(3) 0.077(4)
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
  Se O4 . 1.583(4) ?
  Se O2 . 1.598(4) ?
  Se O1 . 1.609(4) ?
  Se O3 . 1.685(4) ?
  O3 H3O . 0.8200 ?
  C1 C2 . 1.366(7) ?
  C1 C14 . 1.411(6) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.394(8) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.366(8) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.394(7) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.390(6) ?
  C5 C14 . 1.413(7) ?
  C6 C7 . 1.321(7) ?
  C6 H6C . 0.9300 ?
  C7 C8 . 1.384(7) ?
  C7 H7C . 0.9300 ?
  C8 C9 . 1.392(7) ?
  C8 C13 . 1.423(6) ?
  C9 C10 . 1.370(9) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.383(9) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.355(8) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.400(7) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.432(7) ?
  O1W H1W . 0.9001 ?
  O1W H2W . 0.9000 ?
_cod_database_code 2008182