2-[2-(<i>p</i>-Chlorophenyl)benzimidazol-1-ylmethyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole
Kaynak, F. Betül; Acta Crystallographica Section E 63 (2007) o2798–o2799; doi:10.1107/S1600536807021265

data_2213860
_publ_section_title
2-[2-(<i>p</i>-Chlorophenyl)benzimidazol-1-ylmethyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole
_journal_coeditor_code           KJ2045
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2798
_journal_page_last               o2799
_journal_paper_doi               10.1107/S1600536807021265
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H15 Cl1 F1 N5 S1'
_chemical_formula_moiety         'C22 H15 Cl1 F1 N5 S1'
_chemical_formula_sum            'C22 H15 Cl F N5 S'
_chemical_formula_weight         435.9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 127.599(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.583(5)
_cell_length_b                   9.9377(14)
_cell_length_c                   20.207(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      9.92
_cell_volume                     4070.3(13)
_computing_cell_refinement       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4033
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.4370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2473
_reflns_number_total             3948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        4070.3(12)
_cod_database_code               2213860
_cod_database_fobs_code          2213860