4,7-Bis(4-pyridylethynyl)-2,1,3-benzothiadiazole and its dipyridinium diperchlorate
Akhtaruzzaman, Md.; Tomura, Masaaki; Yamashita, Yoshiro; Acta Crystallographica Section C 57 (2001) 751–753; doi:10.1107/S0108270101004802

data_2012018
_publ_section_title
;
 4,7-Bis(4-pyridylethynyl)-2,1,3-benzothiadiazole and its dipyridinium
 diperchlorate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              751
_journal_page_last               753
_journal_paper_doi               10.1107/S0108270101004802
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H10 N4 S'
_chemical_formula_sum            'C20 H10 N4 S'
_chemical_formula_weight         338.38
_chemical_melting_point          524
_chemical_name_systematic
;
4,7-bis[(4-pyridyl)ethynyl]-2,1,3-benzothiadiazole
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.487(2)
_cell_length_b                   7.5477(13)
_cell_length_c                   17.513(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.36
_cell_measurement_theta_min      18.74
_cell_volume                     1592.7(5)
_computing_cell_refinement       'CAD-4 Express Software'
_computing_data_collection       'CAD-4 Express Software (Enraf-Nonius, 1992)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0792
_diffrn_reflns_av_sigmaI/netI    .0608
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3416
_diffrn_reflns_theta_full        74.25
_diffrn_reflns_theta_max         74.25
_diffrn_reflns_theta_min         5.23
_diffrn_standards_decay_%        2.40
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  .8347
_exptl_absorpt_correction_T_min  .4541
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .691
_refine_diff_density_min         -.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .1282
_refine_ls_R_factor_gt           .0682
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.5079P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2092
_reflns_number_gt                1902
_reflns_number_total             3254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1167.cif
_cod_data_source_block           I
_cod_original_cell_volume        1592.8(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2012018