#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008904.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_2008904
_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 Cl N O3'
_[local]_cod_chemical_formula_sum_orig '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  4.2969(6)
_cell_length_b  10.785(2)
_cell_length_c  11.3600(10)
_cell_angle_alpha  85.000(10)
_cell_angle_beta  82.990(10)
_cell_angle_gamma  89.480(10)
_cell_volume  520.50(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.452
_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 0.14910(10)
  -0.19106(5) 0.09538(4) 0.05290(10)
  Uij ? ?
  O1 1.3115(4) -0.1415(2) -0.49610(10)
  0.0703(5) Uij ? ?
  O2 1.0002(4) -0.2800(2) -0.55130(10)
  0.0842(6) Uij ? ?
  O3 0.5701(4) -0.1249(2) 0.28520(10)
  0.0572(5) Uij ? ?
  N1 0.6185(4) -0.21730(10)
  -0.12440(10)
  0.0418(4) Uij ? ?
  C2 0.8072(4) -0.1250(2) -0.1699(2) 0.0459(5) Uij ? ?
  C3 0.9646(4) -0.1281(2) -0.2840(2) 0.0432(5) Uij ? ?
  C4 0.9205(4) -0.2256(2) -0.35010(10)
  0.0363(4) Uij ? ?
  C5 0.6632(5) -0.4348(2) -0.3572(2) 0.0486(5) Uij ? ?
  C6 0.4704(5) -0.5257(2) -0.2997(2) 0.0573(6) Uij ? ?
  C7 0.3208(5) -0.5158(2) -0.1847(2) 0.0573(6) Uij ? ?
  C8 0.3669(4) -0.4139(2) -0.1265(2) 0.0474(5) Uij ? ?
  C9 0.5684(4) -0.3192(2) -0.18360(10)
  0.0369(4) Uij ? ?
  C10 0.7209(4) -0.3262(2) -0.30060(10)
  0.0353(4) Uij ? ?
  C11 1.0819(4) -0.2207(2) -0.4767(2) 0.0433(5) Uij ? ?
  H1 0.504(5) -0.211(2) -0.052(2) 0.066(6) Uiso ? ?
  H2 0.8364 -0.0545 -0.1234 0.0551 Uiso calc C2
  H3 1.1078 -0.0603 -0.3174 0.0519 Uiso calc C3
  H5 0.7632 -0.4441 -0.4382 0.0584 Uiso calc C5
  H6 0.4353 -0.6001 -0.3400 0.0688 Uiso calc C6
  H7 0.1817 -0.5826 -0.1457 0.0688 Uiso calc C7
  H8 0.2614 -0.4066 -0.0459 0.0569 Uiso calc C8
  H9 1.409(7) -0.137(2) -0.576(3) 0.111(10) Uiso ? ?
  H10 0.456(6) -0.148(2) 0.245(2) 0.075(9) Uiso ? ?
  H11 0.759(6) -0.156(2) 0.262(2) 0.093(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 0.0533(3) 0.0624(3) 0.0420(3) -0.0063(2) 0.0078(2) -0.0167(2)
  O1 0.0810(10)
  0.0860(10)
  0.0413(8) -0.0375(9) 0.0115(8) -0.0116(8)
  O2 0.0960(10)
  0.1110(10)
  0.0442(8) -0.0470(10)
  0.0180(8) -0.0332(9)
  O3 0.0525(9) 0.0730(10)
  0.0450(8) -0.0104(8) 0.0075(7) -0.0152(7)
  N1 0.0507(9) 0.0454(9) 0.0295(7) 0.0037(7) -0.0008(7) -0.0109(6)
  C2 0.0580(10)
  0.0411(10) 0.0407(10) -0.0014(9) -0.0063(8) -0.0147(8)
  C3 0.0510(10)
  0.0405(10) 0.0382(9) -0.0058(8) -0.0027(8) -0.0072(8)
  C4 0.0374(9) 0.0405(9) 0.0313(8) 0.0026(7) -0.0041(7) -0.0065(7)
  C5 0.0600(10)
  0.0440(10)
  0.0440(10)
  -0.0008(9) -0.0026(9) -0.0166(8)
  C6 0.0700(10)
  0.0420(10)
  0.0620(10)
  -0.0089(10) -0.0040(10)
  -0.0164(10)
  C7 0.0640(10)
  0.0450(10)
  0.0610(10)
  -0.0101(10) -0.0010(10)
  -0.0003(9)
  C8 0.0530(10)
  0.0460(10)
  0.0404(10) -0.0002(9) 0.0028(8) -0.0008(8)
  C9 0.0393(9) 0.0376(9) 0.0342(8) 0.0055(7) -0.0045(7) -0.0065(7)
  C10 0.0374(9) 0.0363(9) 0.0331(8) 0.0041(7) -0.0044(7) -0.0085(7)
  C11 0.0440(10)
  0.0520(10)
  0.0344(9) -0.0020(9) 0.0007(8) -0.0088(8)
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 ? ? 1.296(2) yes
  O1 H9 ? ? 0.95(3) no
  O2 C11 ? ? 1.192(2) yes
  O3 H10 ? ? 0.77(3) no
  O3 H11 ? ? 0.89(3) no
  N1 C2 ? ? 1.318(2) yes
  N1 C9 ? ? 1.370(2) yes
  N1 H1 ? ? 0.91(2) no
  C2 C3 ? ? 1.391(2) no
  C2 H2 ? ? 0.980 no
  C3 C4 ? ? 1.372(2) no
  C3 H3 ? ? 0.980 no
  C4 C10 ? ? 1.423(2) no
  C4 C11 ? ? 1.515(2) no
  C5 C6 ? ? 1.358(3) no
  C5 C10 ? ? 1.422(2) no
  C5 H5 ? ? 0.980 no
  C6 C7 ? ? 1.397(3) no
  C6 H6 ? ? 0.980 no
  C7 C8 ? ? 1.359(3) no
  C7 H7 ? ? 0.980 no
  C8 C9 ? ? 1.406(2) no
  C8 H8 ? ? 0.980 no
  C9 C10 ? ? 1.416(2) no