3-(4-Chlorophenyl)-1-[(<i>E</i>)-1-(4-chlorophenyl)-2-(4-methylphenylsulfanyl)ethenyl]-4-(4-methylphenylsulfanyl)-1<i>H</i>-pyrazole
Ramesh, P.; Manikannan, Ramaiyan; Muthusubramanian, S.; Sundaresan, S. S.; Ponnuswamy, M. N.; Acta Crystallographica Section E 65 (2009) o2881–o2882; doi:10.1107/S1600536809043293

data_2223634
_publ_section_title
3-(4-Chlorophenyl)-1-[(<i>E</i>)-1-(4-chlorophenyl)-2-(4-methylphenylsulfanyl)ethenyl]-4-(4-methylphenylsulfanyl)-1<i>H</i>-pyrazole
_journal_coeditor_code           BT5084
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2881
_journal_page_last               o2882
_journal_paper_doi               10.1107/S1600536809043293
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H24 Cl2 N2 S2'
_chemical_formula_moiety         'C31 H24 Cl2 N2 S2'
_chemical_formula_sum            'C31 H24 Cl2 N2 S2'
_chemical_formula_weight         559.54
_chemical_name_systematic
3-(4-Chlorophenyl)-1-[(<i>E</i>)-1-(4-chlorophenyl)-2-(4-methylphenylsulfanyl)ethenyl]-4-(4-methylphenylsulfanyl)-1<i>H</i>-pyrazole
_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'
_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                 96.4020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7515(2)
_cell_length_b                   10.2097(3)
_cell_length_c                   27.6705(6)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.52
_cell_measurement_theta_min      1.48
_cell_volume                     2737.69(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, (1997))'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            38656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.329
_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     336
_refine_ls_number_reflns         9852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.5516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                5773
_reflns_number_total             9852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223634
_cod_database_fobs_code          2223634