4-(4-Chlorophenylsulfanyl)-1-[(<i>E</i>)-2-(4-chlorophenylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
Ramesh, P.; Subbiahpandi, A.; Manikannan, Ramaiyan; Muthusubramanian, S.; Ponnuswamy, M. N.; Acta Crystallographica Section E 64 (2008) o2054–o2055; doi:10.1107/S1600536808031231

data_2219781
_publ_section_title
4-(4-Chlorophenylsulfanyl)-1-[(<i>E</i>)-2-(4-chlorophenylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
_journal_coeditor_code           BT2789
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2054
_journal_page_last               o2055
_journal_paper_doi               10.1107/S1600536808031231
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H20 Cl2 N2 S2'
_chemical_formula_moiety         'C29 H20 Cl2 N2 S2'
_chemical_formula_sum            'C29 H20 Cl2 N2 S2'
_chemical_formula_weight         531.49
_chemical_name_systematic
4-(4-Chlorophenylsulfanyl)-1-[(<i>E</i>)-2-(4-chlorophenylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
_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                 108.181(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3808(4)
_cell_length_b                   21.4667(7)
_cell_length_c                   10.4281(4)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.90
_cell_volume                     2633.16(16)
_computing_cell_refinement       'APEX2 (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, 2003)'
_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 0.999
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+1.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                4292
_reflns_number_total             6594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2789.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219781
_cod_database_fobs_code          2219781