4,7-Bis(trimethylsilylethynyl)-2,1,3-benzothiadiazole
Khan, Muhammad S.; Ahrens, Birte; Mahon, Mary F.; Male, Louise; Raithby, Paul R.; Acta Crystallographica Section E 58 (2002) o1202–o1203; doi:10.1107/S1600536802017993

data_2201585
_publ_section_title
;
 4,7-Bis(trimethylsilylethynyl)-2,1,3-benzothiadiazole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1202
_journal_page_last               o1203
_journal_paper_doi               10.1107/S1600536802017993
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C16 H20 N2 S Si2'
_chemical_formula_moiety         'C16 H20 N2 S Si2'
_chemical_formula_sum            'C16 H20 N2 S Si2'
_chemical_formula_weight         328.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.061(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.623(3)
_cell_length_b                   5.7385(6)
_cell_length_c                   20.089(4)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.91
_cell_volume                     1882.8(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '116 1.9\% images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5933
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  0
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.8463P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2565
_reflns_number_total             3293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6180.cif
_cod_data_source_block           I
_cod_original_cell_volume        1882.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201585
_cod_database_fobs_code          2201585