5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
Fun, Hoong-Kun; Chia, Tze Shyang; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o2680–; doi:10.1107/S160053681203454X

data_2236375
_publ_section_title
;
 5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           IS5174
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2680
_journal_paper_doi               10.1107/S160053681203454X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H16 Br F N2'
_chemical_formula_moiety         'C21 H16 Br F N2'
_chemical_formula_sum            'C21 H16 Br F N2'
_chemical_formula_weight         395.27
_chemical_name_systematic
;
5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-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                 104.443(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5345(5)
_cell_length_b                   5.26890(10)
_cell_length_c                   16.1929(5)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.88
_cell_volume                     1696.61(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16716
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0403P)^2^+3.9007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3761
_reflns_number_total             4974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5174.cif
_cod_data_source_block           I
_cod_original_cell_volume        1696.61(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236375
_cod_database_fobs_code          2236375