Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate
Nazarov, Yusufjon Eshkobilovich; Turaev, Khayit Khudaynazarovich; Alimnazarov, Bekmurod Khurramovich; Suyunov, Jabbor Ruziboevich; Umirova, Gulnora Abdurakhmonovna; Ibragimov, Bakhtiyar Tulyaganovich; Ashurov, Jamshid Mengnorovich; IUCrData 9 (2024) x240570–; doi:10.1107/S2414314624005704

data_1571941
_publ_section_title
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 Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate
;
_journal_coeditor_code           WM4216
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240570
_journal_paper_doi               10.1107/S2414314624005704
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '2C9 H8 N O +, C10 H6 O6 S2 2-, 4H2 O'
_chemical_formula_moiety         '2(C9 H8 N O +), C10 H6 O6 S2 2-, 4(H2 O)'
_chemical_formula_sum            'C28 H30 N2 O12 S2'
_chemical_formula_weight         650.66
_chemical_name_systematic
;
Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7152(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.55855(8)
_cell_length_b                   12.16674(13)
_cell_length_c                   16.00467(17)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      71.2150
_cell_measurement_theta_min      2.7890
_cell_volume                     1466.85(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      290
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14094
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.395
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0501P)^2^+0.3030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2621
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4216.cif
_cod_data_source_block           I
_cod_original_cell_volume        1466.86(3)
_cod_database_code               1571941
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.572
_shelx_hkl_checksum              63813
_shelx_res_checksum              25682