3,5-Bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
Jasinski, Jerry P.; Guild, Curtis J.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 66 (2010) o1948–o1949; doi:10.1107/S1600536810026036

data_2227098
_publ_section_title
;
 3,5-Bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           TK2686
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1948
_journal_page_last               o1949
_journal_paper_doi               10.1107/S1600536810026036
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H16 F2 N2'
_chemical_formula_moiety         'C21 H16 F2 N2'
_chemical_formula_sum            'C21 H16 F2 N2'
_chemical_formula_weight         334.36
_chemical_name_systematic
;
3,5-Bis(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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.661(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2880(3)
_cell_length_b                   13.1678(3)
_cell_length_c                   11.3245(3)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.2167
_cell_measurement_theta_min      4.5122
_cell_volume                     1690.91(8)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7737
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.43
_diffrn_reflns_theta_min         5.15
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0511
_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^)+(0.0600P)^2^+0.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2740
_reflns_number_total             3541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2686.cif
_cod_data_source_block           I
_cod_original_cell_volume        1690.91(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227098
_cod_database_fobs_code          2227098