3-(4-Chlorophenyl)-5-(4-fluorophenyl)-1-phenyl-2-pyrazoline
Huan-Mei Guo; Acta Crystallographica Section E 63 (2007) o3318–o3318; doi:10.1107/S160053680703022X

data_2214365
_publ_section_title
;
 3-(4-Chlorophenyl)-5-(4-fluorophenyl)-1-phenyl-2-pyrazoline
;
_journal_coeditor_code           OM2131
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3318
_journal_page_last               o3318
_journal_paper_doi               10.1107/S160053680703022X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H16 Cl F N2'
_chemical_formula_moiety         'C21 H16 Cl F N2'
_chemical_formula_sum            'C21 H16 Cl F N2'
_chemical_formula_weight         350.81
_chemical_name_systematic
;
3-(4-Chlorophenyl)-5-(4-fluorophenyl)-1-phenyl-2-pyrazoline
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.675(3)
_cell_length_b                   11.271(2)
_cell_length_c                   11.086(2)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.011
_cell_measurement_theta_min      2.332
_cell_volume                     1725.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7111
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0162(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2319
_reflns_number_total             3044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2131.cif
_cod_data_source_block           I
_cod_original_cell_volume        1725.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214365
_cod_database_fobs_code          2214365