Quinolinium 8-hydroxy-7-iodoquinoline-5-sulfonate 0.8-hydrate
Smith, Graham; Acta Crystallographica Section E 68 (2012) o3349–; doi:10.1107/S1600536812046247

data_2237037
_publ_section_title
;
 Quinolinium 8-hydroxy-7-iodoquinoline-5-sulfonate 0.8-hydrate
;
_journal_coeditor_code           SU2523
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3349
_journal_paper_doi               10.1107/S1600536812046247
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H8 N +, C9 H5 I N O4 S -, 0.8H2 O'
_chemical_formula_moiety         'C9 H8 N +, C9 H5 I N O4 S -, 0.8(H2 O)'
_chemical_formula_sum            'C18 H14.6 I N2 O4.8 S'
_chemical_formula_weight         494.69
_chemical_name_common            'ferron-quinoline hydrate salt'
_chemical_name_systematic
;
Quinolinium 8-hydroxy-7-iodoquinoline-5-sulfonate 0.8-hydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2403(5)
_cell_length_b                   7.1539(3)
_cell_length_c                   15.2458(5)
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      3.38
_cell_volume                     1771.28(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6143
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.657
_refine_ls_abs_structure_details 'Flack (1983), 789 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+3.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2709
_reflns_number_total             3207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2523.cif
_cod_data_source_block           I
_cod_database_code               2237037
_cod_database_fobs_code          2237037