A structural and theoretical study of the intermolecular interactions in 8-hydroxyquinolinium-7-carboxylate monohydrate
Kruszynski, Rafal; Acta Crystallographica Section C 67 (2011) o230–o234; doi:10.1107/S0108270111021585

data_2018162
_publ_section_title
;
 A structural and theoretical study of the intermolecular interactions
 in 8-hydroxyquinolinium-7-carboxylate monohydrate
;
_journal_coeditor_code           UK3030
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o230
_journal_page_last               o234
_journal_paper_doi               10.1107/S0108270111021585
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H7 N O3 , H2 O'
_chemical_formula_moiety         'C10 H7 N O3, H2 O'
_chemical_formula_sum            'C10 H9 N O4'
_chemical_formula_weight         207.18
_chemical_name_common
'8-Hydroxy-7-quinolinecarboxylic acid monohydrate'
_chemical_name_systematic
;
8-hydroxyquinolinium-7-carboxylate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.877(5)
_cell_angle_beta                 71.718(5)
_cell_angle_gamma                73.083(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0045(4)
_cell_length_b                   7.6512(5)
_cell_length_c                   9.4192(5)
_cell_measurement_reflns_used    1804
_cell_measurement_temperature    291.(3)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     457.76(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 2008) and ORTEP-3 for Windows (Version
1.062;
Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.(3)
_diffrn_detector_area_resol_mean 41.6666
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4445
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  33.33
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                1230
_reflns_number_total             1608
_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2018162