Bis{4-[(<i>Z</i>)-<i>N</i>'-(4-hydroxybenzylidene)hydrazino]-8-(trifluoromethyl)quinolinium} sulfate dihydrate
Jasinski, Jerry P.; Butcher, Ray J.; Narayana, B.; Sunil, K.; Yathirajan, H. S.; Acta Crystallographica Section E 64 (2008) o481–o482; doi:10.1107/S1600536808000561

data_2217590
_publ_section_title
;Bis{4-[(<i>Z</i>)-<i>N</i>'-(4-hydroxybenzylidene)hydrazino]-8-(trifluoromethyl)quinolinium}
 sulfate dihydrate
;
_journal_coeditor_code           NC2084
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o481
_journal_page_last               o482
_journal_paper_doi               10.1107/S1600536808000561
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C17 H13 F3 N3 O +, S1 O4 2-, 2H2 O'
_chemical_formula_moiety         '2(C17 H13 F3 N3 O +), O4 S 2-, 2(H2 O)'
_chemical_formula_sum            'C34 H30 F6 N6 O8 S'
_chemical_formula_weight         796.70
_chemical_name_systematic
;
Bis{4-[(<i>Z</i>)-N'-(4-hydroxybenzylidene)hydrazino]-8-\
(trifluoromethyl)quinolinium} sulfate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8568(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.43490(10)
_cell_length_b                   23.86010(10)
_cell_length_c                   21.71740(10)
_cell_measurement_reflns_used    28034
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.8334
_cell_measurement_theta_min      4.0965
_cell_volume                     6911.90(7)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45529
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         74.05
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         13742
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                11290
_reflns_number_total             13742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2084.cif
_cod_data_source_block           I
_cod_original_cell_volume        6911.89(7)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               2217590
_cod_database_fobs_code          2217590