#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012774.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_2012774
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o365
_journal_page_last  o366
_publ_section_title
;
1-Methyl-1H-imidazo[5,4-f]quinolin-6-ium chloride monohydrate
;
loop_
_publ_author_name
  'Kettmann, Viktor'
  'Lokaj, Jan'
  'Milata, Viktor'
  'Salo\<n, Jozef'
  'Hasan, Mohamed Mahmoud Mohamed'
_chemical_formula_moiety  'C11 H10 N3 + , Cl - , H2 O'
_chemical_formula_sum  'C11 H12 Cl N3 O'
_chemical_formula_weight  237.69
_chemical_melting_point  602
_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  7.544(5)
_cell_length_b  9.084(6)
_cell_length_c  9.152(8)
_cell_angle_alpha  72.65(6)
_cell_angle_beta  66.61(5)
_cell_angle_gamma  76.96(7)
_cell_volume  545.3(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.448
_exptl_crystal_density_meas  1.450(10)
_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
  N1 0.0186(5) -0.3262(4) 1.2599(4) 0.0416(8) Uani d . 1 . . N
  C1 0.0797(7) -0.4649(5) 1.1981(5) 0.0516(11) Uani d . 1 . . C
  H1A 0.0101 -0.5475 1.2785 0.077 Uiso calc R 1 . . H
  H1B 0.2168 -0.4942 1.1753 0.077 Uiso calc R 1 . . H
  H1C 0.0529 -0.4456 1.0994 0.077 Uiso calc R 1 . . H
  C2 -0.1204(6) -0.3133(6) 1.4065(5) 0.0509(11) Uani d . 1 . . C
  H2 -0.1892 -0.3948 1.4789 0.061 Uiso calc R 1 . . H
  N3 -0.1499(5) -0.1772(5) 1.4376(4) 0.0522(10) Uani d . 1 . . N
  C4 0.0093(6) 0.0611(5) 1.2689(5) 0.0476(11) Uani d . 1 . . C
  H4 -0.0600 0.1205 1.3457 0.057 Uiso calc R 1 . . H
  C5 0.1396(6) 0.1237(5) 1.1234(5) 0.0420(10) Uani d . 1 . . C
  H5 0.1604 0.2266 1.0999 0.050 Uiso calc R 1 . . H
  N6 0.3736(5) 0.0998(4) 0.8600(4) 0.0409(8) Uani d . 1 . . N
  H6 0.3878 0.1958 0.8414 0.049 Uiso calc R 1 . . H
  C7 0.4771(6) 0.0241(5) 0.7462(5) 0.0462(10) Uani d . 1 . . C
  H7 0.5616 0.0754 0.6476 0.055 Uiso calc R 1 . . H
  C8 0.4630(6) -0.1304(5) 0.7697(5) 0.0479(11) Uani d . 1 . . C
  H8 0.5374 -0.1836 0.6883 0.057 Uiso calc R 1 . . H
  C9 0.3384(6) -0.2035(5) 0.9142(5) 0.0402(9) Uani d . 1 . . C
  H9 0.3292 -0.3083 0.9325 0.048 Uiso calc R 1 . . H
  C10 -0.0204(5) -0.0939(5) 1.3028(5) 0.0381(9) Uani d . 1 . . C
  C11 0.2439(5) 0.0340(4) 1.0074(5) 0.0383(9) Uani d . 1 . . C
  C12 0.2238(5) -0.1231(4) 1.0360(4) 0.0342(9) Uani d . 1 . . C
  C13 0.0850(5) -0.1829(4) 1.1890(5) 0.0351(9) Uani d . 1 . . C
  Cl 0.43405(18) 0.43774(13) 0.80011(14) 0.0563(4) Uani d . 1 . . Cl
  W 0.3008(5) 0.6826(4) 0.5189(4) 0.0737(11) Uani d . 1 . . O
  H1W 0.3750 0.6300 0.4340 0.110 Uiso d . 1 . . H
  H2W 0.3350 0.6050 0.6030 0.110 Uiso d . 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 0.0397(18) 0.049(2) 0.0349(18) -0.0092(15) -0.0120(15) -0.0062(15)
  C1 0.058(3) 0.043(2) 0.050(3) -0.014(2) -0.018(2) -0.001(2)
  C2 0.038(2) 0.066(3) 0.042(2) -0.008(2) -0.0124(19) -0.004(2)
  N3 0.046(2) 0.069(3) 0.0365(19) -0.0080(19) -0.0100(17) -0.0122(18)
  C4 0.049(3) 0.055(3) 0.045(2) 0.006(2) -0.019(2) -0.026(2)
  C5 0.044(2) 0.040(2) 0.049(2) -0.0063(18) -0.022(2) -0.0129(19)
  N6 0.0433(19) 0.0377(18) 0.0437(19) -0.0109(15) -0.0199(16) -0.0019(15)
  C7 0.040(2) 0.054(3) 0.040(2) -0.012(2) -0.0113(19) -0.003(2)
  C8 0.040(2) 0.060(3) 0.043(2) -0.003(2) -0.012(2) -0.018(2)
  C9 0.041(2) 0.040(2) 0.043(2) -0.0054(18) -0.0155(19) -0.0124(17)
  C10 0.037(2) 0.049(2) 0.034(2) -0.0016(18) -0.0192(17) -0.0112(18)
  C11 0.035(2) 0.045(2) 0.040(2) -0.0058(17) -0.0192(18) -0.0084(18)
  C12 0.034(2) 0.041(2) 0.034(2) -0.0046(16) -0.0195(17) -0.0078(17)
  C13 0.033(2) 0.040(2) 0.038(2) -0.0061(16) -0.0179(17) -0.0087(16)
  Cl 0.0733(8) 0.0456(6) 0.0580(7) -0.0087(5) -0.0298(6) -0.0135(5)
  W 0.076(2) 0.059(2) 0.065(2) 0.0032(18) -0.0143(19) -0.0075(17)
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 . 1.355(5) yes
  N1 C13 . 1.378(5) yes
  N1 C1 . 1.441(5) yes
  C1 H1A . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  C2 N3 . 1.302(6) yes
  C2 H2 . 0.9300 ?
  N3 C10 . 1.367(5) yes
  C4 C5 . 1.351(6) yes
  C4 C10 . 1.399(6) yes
  C4 H4 . 0.9300 ?
  C5 C11 . 1.405(5) yes
  C5 H5 . 0.9300 ?
  N6 C7 . 1.307(5) yes
  N6 C11 . 1.367(5) yes
  N6 H6 . 0.8600 ?
  C7 C8 . 1.377(6) yes
  C7 H7 . 0.9300 ?
  C8 C9 . 1.358(6) yes
  C8 H8 . 0.9300 ?
  C9 C12 . 1.400(5) yes
  C9 H9 . 0.9300 ?
  C10 C13 . 1.387(5) yes
  C11 C12 . 1.404(5) yes
  C12 C13 . 1.411(5) yes
  W H1W . 0.9488 ?
  W H2W . 0.9530 ?