5-(3,5-Difluorophenyl)-1-(4-fluorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazole
Manoj Kumar, Karikere Ekanna; Suchetan, Parameshwar Adimoole; Palakshamurthy, Bandrehalli Siddagangaiah; Madan Kumar, Shankar; Lokanath, Neratur Krishnappagowda; Sreenivasa, Swamy; Acta Crystallographica Section E 70 (2014) o19–; doi:10.1107/S1600536813032650

data_2239172
_publ_section_title
;
 5-(3,5-Difluorophenyl)-1-(4-fluorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o19
_journal_paper_doi               10.1107/S1600536813032650
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H8 F6 N2'
_chemical_formula_moiety         'C16 H8 F6 N2'
_chemical_formula_sum            'C16 H8 F6 N2'
_chemical_formula_weight         342.24
_chemical_melting_point          456
_chemical_name_systematic
;
5-(3,5-Difluorophenyl)-1-(4-fluorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.9090(10)
_cell_angle_beta                 80.1390(10)
_cell_angle_gamma                88.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2535(3)
_cell_length_b                   8.6686(4)
_cell_length_c                   11.7690(5)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.8
_cell_measurement_theta_min      4.0
_cell_volume                     688.78(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7069
_diffrn_reflns_theta_full        64.78
_diffrn_reflns_theta_max         64.78
_diffrn_reflns_theta_min         4.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 2
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0540
_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^)+(0.1212P)^2^+0.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                2040
_reflns_number_total             2181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2788sup1.cif
_cod_data_source_block           I
_cod_database_code               2239172
_cod_database_fobs_code          2239172