4,4'-Bipyridine-1,1'-diium bis(1,3-benzothiazole-2-thiolate)
Jiang, Yu-Han; Qiu, Qi-Ming; Liu, Min; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 68 (2012) o3450–; doi:10.1107/S1600536812047058

data_2236937
_publ_section_title
;
 4,4'-Bipyridine-1,1'-diium bis(1,3-benzothiazole-2-thiolate)
;
_journal_coeditor_code           JJ2151
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3450
_journal_paper_doi               10.1107/S1600536812047058
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H10 N2 2+, 2C7 H4 N S2 -'
_chemical_formula_moiety         'C10 H10 N2 2+, 2(C7 H4 N S2 -)'
_chemical_formula_sum            'C24 H18 N4 S4'
_chemical_formula_weight         490.66
_chemical_name_systematic
;
4,4'-Bipyridine-1,1'-diium; bis(1,3-benzothiazole-2-thiolate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.023(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3909(13)
_cell_length_b                   5.6670(4)
_cell_length_c                   15.5471(14)
_cell_measurement_reflns_used    1198
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.687
_cell_volume                     1198.67(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5663
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.6601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.2028
_reflns_number_gt                990
_reflns_number_total             2116
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2151.cif
_cod_data_source_block           I
_cod_original_cell_volume        1198.67(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236937
_cod_database_fobs_code          2236937