1-(2,4-Dinitrophenyl)-3-(4-methylphenyl)-4-phenylsulfanyl-1<i>H</i>-pyrazole
Ramesh, P.; Venkatesan, Ramaiyan; Manikannan, Ramaiyan; Muthusubramanian, S.; Ponnuswamy, M. N.; Acta Crystallographica Section E 64 (2008) o2093–; doi:10.1107/S160053680803122X

data_2219780
_publ_section_title
;
 1-(2,4-Dinitrophenyl)-3-(4-methylphenyl)-4-phenylsulfanyl-1<i>H</i>-pyrazole
;
_journal_coeditor_code           BT2786
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2093
_journal_paper_doi               10.1107/S160053680803122X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H16 N4 O4 S'
_chemical_formula_moiety         'C22 H16 N4 O4 S'
_chemical_formula_sum            'C22 H16 N4 O4 S'
_chemical_formula_weight         432.45
_chemical_name_systematic
;
1-(2,4-Dinitrophenyl)-3-(4-methylphenyl)-4-phenylsulfanyl-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                 106.733(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3802(3)
_cell_length_b                   26.6996(11)
_cell_length_c                   10.6691(4)
_cell_measurement_reflns_used    5342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      1.53
_cell_volume                     2013.31(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP (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 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26409
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.29
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.271
_refine_ls_extinction_coef       0.0074(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.3656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                4104
_reflns_number_total             5987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2786.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2219780
_cod_database_fobs_code          2219780