#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008903.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_2008903
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1499
_journal_page_last  1503
_publ_section_title
;
Hydrogen bonding and C-H...X interactions in two triclinic phases of
4-carboxyquinolinium chloride monohydrate
;
loop_
_publ_author_name
  'Dobson, Allison J.'
  'Gerkin, Roger E.'
_chemical_name_common  'quinolinium-4-carboxylic acid chloride monohydrate '
_chemical_formula_moiety  'C10 H8 N1 O2 + , Cl - , H2 O '
_chemical_formula_sum  'C10 H10 Cl1 N1 O3'
_chemical_formula_weight  227.65
_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  7.7400(10)
_cell_length_b  7.948(2)
_cell_length_c  9.9840(10)
_cell_angle_alpha  84.250(10)
_cell_angle_beta  77.380(10)
_cell_angle_gamma  61.020(10)
_cell_volume  524.30(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.442
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  Cl1 0.43358(7) 0.29634(7) -0.33088(5) 0.0557(2) Uij ? ?
  O1 -0.1538(3) -0.2608(2) -0.36260(10)
  0.0700(5) Uij ? ?
  O2 -0.2715(2) -0.2107(2) -0.13930(10)
  0.0674(5) Uij ? ?
  O3 0.6855(3) 0.5250(3) -0.3876(2) 0.0787(7) Uij ? ?
  N1 0.1589(2) 0.1122(2) -0.28120(10)
  0.0415(4) Uij ? ?
  C2 0.2115(3) -0.0245(3) -0.3699(2) 0.0469(5) Uij ? ?
  C3 0.0990(3) -0.1205(3) -0.3593(2) 0.0456(5) Uij ? ?
  C4 -0.0666(2) -0.0728(2) -0.2559(2) 0.0365(4) Uij ? ?
  C5 -0.2917(2) 0.1370(2) -0.0487(2) 0.0381(4) Uij ? ?
  C6 -0.3308(2) 0.2789(2) 0.0368(2) 0.0431(5) Uij ? ?
  C7 -0.2105(3) 0.3694(2) 0.0181(2) 0.0466(5) Uij ? ?
  C8 -0.0486(3) 0.3156(2) -0.0875(2) 0.0431(5) Uij ? ?
  C9 -0.0052(2) 0.1682(2) -0.1760(2) 0.0345(4) Uij ? ?
  C10 -0.1236(2) 0.0742(2) -0.15970(10)
  0.0329(4) Uij ? ?
  C11 -0.1792(3) -0.1861(2) -0.2446(2) 0.0422(5) Uij ? ?
  H1 0.240(3) 0.177(3) -0.293(2) 0.071(6) Uiso ? ?
  H2 0.3301 -0.0586 -0.4436 0.0563 Uiso calc C2
  H3 0.1380 -0.2219 -0.4254 0.0547 Uiso calc C3
  H5 -0.3796 0.0776 -0.0339 0.0457 Uiso calc C5
  H6 -0.4460 0.3191 0.1136 0.0517 Uiso calc C6
  H7 -0.2431 0.4720 0.0813 0.0559 Uiso calc C7
  H8 0.0357 0.3788 -0.1012 0.0517 Uiso calc C8
  H9 -0.199(4) -0.343(4) -0.351(3) 0.109(10) Uiso ? ?
  H10 0.632(4) 0.464(4) -0.355(3) 0.081(8) Uiso ? ?
  H11 0.653(4) 0.564(4) -0.462(3) 0.090(9) Uiso ? ?
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
  Cl1 0.0644(3) 0.0748(3) 0.0512(3) -0.0535(3) -0.0027(2) -0.0050(2)
  O1 0.1000(10)
  0.0910(10)
  0.0577(8) -0.0770(10)
  -0.0009(8) -0.0181(8)
  O2 0.0920(10)
  0.0767(10) 0.0606(8) -0.0681(9) 0.0086(7) -0.0098(7)
  O3 0.121(2) 0.1080(10)
  0.0650(10)
  -0.0970(10)
  -0.0280(10)
  0.0105(10)
  N1 0.0422(8) 0.0450(8) 0.0471(8) -0.0304(7) -0.0030(6) 0.0002(6)
  C2 0.0462(10) 0.0530(10)
  0.0447(9) -0.0302(9) 0.0052(7) -0.0060(8)
  C3 0.0510(10)
  0.0490(10)
  0.0437(9) -0.0304(9) 0.0016(8) -0.0108(8)
  C4 0.0405(8) 0.0374(8) 0.0392(8) -0.0244(7) -0.0071(7) -0.0006(7)
  C5 0.0342(8) 0.0397(9) 0.0427(8) -0.0203(7) -0.0042(7) -0.0010(7)
  C6 0.0376(9) 0.0416(9) 0.0442(9) -0.0152(8) -0.0027(7) -0.0053(7)
  C7 0.0490(10)
  0.0378(9) 0.0530(10)
  -0.0187(8) -0.0102(8) -0.0103(8)
  C8 0.0467(10) 0.0380(9) 0.0544(10) -0.0262(8) -0.0120(8) -0.0023(8)
  C9 0.0349(8) 0.0340(8) 0.0385(8) -0.0195(7) -0.0080(6) 0.0028(6)
  C10 0.0345(8) 0.0324(8) 0.0356(8) -0.0187(7) -0.0074(6) 0.0020(6)
  C11 0.0451(10) 0.0398(9) 0.0498(10) -0.0269(8) -0.0059(8) -0.0033(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C11 ? ? 1.306(2) yes
  O1 H9 ? ? 0.86(3) no
  O2 C11 ? ? 1.192(2) yes
  O3 H10 ? ? 0.78(3) no
  O3 H11 ? ? 0.82(3) no
  N1 C2 ? ? 1.319(2) yes
  N1 C9 ? ? 1.370(2) yes
  N1 H1 ? ? 0.97(2) no
  C2 C3 ? ? 1.393(2) no
  C2 H2 ? ? 0.980 no
  C3 C4 ? ? 1.371(2) no
  C3 H3 ? ? 0.980 no
  C4 C10 ? ? 1.422(2) no
  C4 C11 ? ? 1.510(2) no
  C5 C6 ? ? 1.357(2) no
  C5 C10 ? ? 1.422(2) no
  C5 H5 ? ? 0.980 no
  C6 C7 ? ? 1.401(2) no
  C6 H6 ? ? 0.980 no
  C7 C8 ? ? 1.363(2) no
  C7 H7 ? ? 0.980 no
  C8 C9 ? ? 1.401(2) no
  C8 H8 ? ? 0.980 no
  C9 C10 ? ? 1.413(2) no