Bis[4-(5-anilino-1,3,4-thiadiazol-2-yl)pyridinium] sulfate
Bharti, Akhilesh; Nath, Paras; Bharati, Pooja; Gupta, Sushil K.; Bharty, Manoj K.; IUCrData 1 (2016) x160446–; doi:10.1107/S2414314616004466

data_1542975
_publ_section_title
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 Bis[4-(5-anilino-1,3,4-thiadiazol-2-yl)pyridinium] sulfate
;
_journal_coeditor_code           SJ4013
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160446
_journal_paper_doi               10.1107/S2414314616004466
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '2C13 H11 N4 S +, S O4 2-'
_chemical_formula_moiety         '2(C13 H11 N4 S +), O4 S 2-'
_chemical_formula_sum            'C26 H22 N8 O4 S3'
_chemical_formula_weight         606.69
_chemical_melting_point_gt       497
_chemical_melting_point_lt       499
_chemical_name_systematic
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Bis[4-(5-anilino-1,3,4-thiadiazol-2-yl)pyridinium] sulfate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                90.605(6)
_cell_angle_beta                 99.245(5)
_cell_angle_gamma                105.408(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4551(8)
_cell_length_b                   11.9212(13)
_cell_length_c                   15.1931(16)
_cell_measurement_reflns_used    6650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.096
_cell_measurement_theta_min      2.876
_cell_volume                     1282.8(2)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
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SAINT (Bruker, 2012)
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_computing_molecular_graphics
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SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13929
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.7088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                3975
_reflns_number_total             4529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4013sup1.cif
_cod_data_source_block           I
_cod_database_code               1542975
_cod_database_fobs_code          1542975
_shelx_hkl_checksum              88231
_shelx_res_checksum              14053