Low-dimensional compounds containing bioactive ligands. IV. Unusual ionic forms of 5-chloroquinolin-8-ol
Vranec, Peter; Potočňák, Ivan; Repovský, Peter; Acta Crystallographica Section C 68 (2012) m370–m376; doi:10.1107/S0108270112047452

data_2018706
_publ_section_title
;
 Low-dimensional compounds containing bioactive ligands. IV. Unusual ionic
 forms of 5-chloroquinolin-8-ol
;
_journal_coeditor_code           FG3281
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m370
_journal_page_last               m376
_journal_paper_doi               10.1107/S0108270112047452
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C9 H7 Cl N O, Cl'
_chemical_formula_sum            'C9 H7 Cl2 N O'
_chemical_formula_weight         216.06
_chemical_name_systematic
;
5-chloro-8-hydroxyquinolinium chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.1715
_cell_measurement_theta_min      3.2017
_cell_volume                     444.47(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Sapphire2, large Be window)'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2007), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'light yellow'
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_refine_ls_R_factor_all          0.0406
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fg3281.cif
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_cod_database_fobs_code          2018706