#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012682.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_2012682
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o295
_journal_page_last  o297
_publ_section_title
;
9-Cyano-10-methylacridinium hydrogen dinitrate
;
loop_
_publ_author_name
  'Huta, Olexyj M.'
  'Patsaj, Ihor O.'
  'Konitz, Antoni'
  'Meszko, Joanna'
  'B\/la\.zejowski, Jerzy'
_chemical_formula_moiety  'C15 H11 N2 + , H N2 O6 -'
_chemical_formula_sum  'C15 H12 N4 O6'
_chemical_formula_weight  344.29
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  12.799(4)
_cell_length_b  10.015(3)
_cell_length_c  13.168(4)
_cell_angle_alpha  90
_cell_angle_beta  115.96(4)
_cell_angle_gamma  90
_cell_volume  1517.6(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.507
_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
  C1 0.11298(16) 0.6781(2) 0.45717(15) 0.0516(5) Uani d . 1 . . C
  H1A 0.10942 0.7739 0.45747 0.063(6) Uiso d R 1 . . H
  C2 0.16584(18) 0.6095(2) 0.55404(17) 0.0616(6) Uani d . 1 . . C
  H2A 0.20713 0.6572 0.62351 0.086(8) Uiso d R 1 . . H
  C3 0.16546(19) 0.4700(2) 0.55297(18) 0.0650(6) Uani d . 1 . . C
  H3A 0.20272 0.4182 0.62079 0.093(8) Uiso d R 1 . . H
  C4 0.11164(18) 0.3993(2) 0.45533(18) 0.0580(5) Uani d . 1 . . C
  H4A 0.11071 0.3035 0.45351 0.074(7) Uiso d R 1 . . H
  C9 0.0000 0.6776(2) 0.2500 0.0407(5) Uani d S 1 . . C
  N10 0.0000 0.40130(18) 0.2500 0.0450(5) Uani d S 1 . . N
  C11 0.05554(14) 0.60999(16) 0.35227(14) 0.0411(4) Uani d . 1 . . C
  C12 0.05463(15) 0.46744(16) 0.35101(15) 0.0437(4) Uani d . 1 . . C
  C15 0.0000 0.8218(2) 0.2500 0.0516(6) Uani d S 1 . . C
  N2 0.0000 0.9351(2) 0.2500 0.0780(9) Uani d S 1 . . N
  C16 0.0000 0.2535(3) 0.2500 0.0694(9) Uani d S 1 . . C
  H16A -0.0052 0.2216(3) 0.1792 0.104 Uiso d PR 0.50 . . H
  H16B -0.0654 0.2216(3) 0.2604 0.104 Uiso d PR 0.50 . . H
  H16C 0.0705 0.2216(3) 0.3104 0.104 Uiso d PR 0.50 . . H
  N1 0.16168(15) -0.06181(17) 0.11855(14) 0.0541(4) Uani d . 1 . . N
  O1 0.06814(13) -0.09328(15) 0.02957(13) 0.0674(5) Uani d . 1 . . O
  O2 0.22574(15) -0.15292(19) 0.16909(13) 0.0796(5) Uani d . 1 . . O
  O3 0.18071(17) 0.05459(17) 0.14531(16) 0.0817(6) Uani d . 1 . . O
  H1B 0.000(4) 0.000(7) 0.000(6) 0.105(13) Uiso d S 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
  C1 0.0509(10) 0.0533(11) 0.0519(10) -0.0047(8) 0.0238(8) -0.0059(8)
  C2 0.0564(12) 0.0773(15) 0.0483(11) -0.0046(10) 0.0203(9) -0.0022(9)
  C3 0.0552(12) 0.0822(16) 0.0526(12) 0.0059(11) 0.0189(10) 0.0191(10)
  C4 0.0572(12) 0.0482(11) 0.0680(13) 0.0049(9) 0.0269(11) 0.0161(9)
  C9 0.0434(12) 0.0329(11) 0.0509(13) 0.000 0.0253(11) 0.000
  N10 0.0443(11) 0.0284(9) 0.0606(13) 0.000 0.0213(10) 0.000
  C11 0.0405(8) 0.0372(8) 0.0482(9) -0.0020(7) 0.0219(7) -0.0011(6)
  C12 0.0396(8) 0.0380(8) 0.0539(10) 0.0001(7) 0.0207(8) 0.0047(7)
  C15 0.0669(17) 0.0399(13) 0.0543(14) 0.000 0.0323(13) 0.000
  N2 0.121(3) 0.0404(14) 0.091(2) 0.000 0.063(2) 0.000
  C16 0.0731(19) 0.0284(11) 0.091(2) 0.000 0.0216(17) 0.000
  N1 0.0527(9) 0.0604(11) 0.0475(9) 0.0005(8) 0.0203(8) 0.0026(8)
  O1 0.0599(9) 0.0544(8) 0.0662(9) 0.0058(7) 0.0075(7) -0.0108(7)
  O2 0.0743(10) 0.0881(12) 0.0672(10) 0.0266(9) 0.0224(8) 0.0163(9)
  O3 0.0793(12) 0.0695(11) 0.0798(12) -0.0193(9) 0.0195(9) -0.0137(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
  C9 C15 . 1.444(3) yes
  N10 C16 . 1.480(3) yes
  C15 N2 . 1.135(3) yes
  N1 O1 . 1.295(2) yes
  N1 O2 . 1.212(2) yes
  N1 O3 . 1.211(2) yes
  O1 H1B . 1.220(2) yes
  C1 H1A . 0.9599 no
  C1 C2 . 1.343(3) no
  C1 C11 . 1.423(2) no
  C2 H2A . 0.9598 no
  C2 C3 . 1.397(3) no
  C3 H3A . 0.9598 no
  C3 C4 . 1.361(3) no
  C4 H4A . 0.9601 no
  C4 C12 . 1.417(3) no
  C9 C11 . 1.392(2) no
  N10 C12 . 1.372(2) no
  C11 C12 . 1.428(2) no
  C16 H16C . 0.9600 no
  C16 H16A . 0.9600 no
  C16 H16B . 0.9600 no