2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4,6-bis(4-fluorophenyl)pyrimidine
Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o807–o808; doi:10.1107/S1600536812006976

data_2233797
_publ_section_title
;
 2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4,6-bis(4-fluorophenyl)pyrimidine
;
_journal_coeditor_code           FJ2517
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o807
_journal_page_last               o808
_journal_paper_doi               10.1107/S1600536812006976
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H20 F4 N4'
_chemical_formula_moiety         'C31 H20 F4 N4'
_chemical_formula_sum            'C31 H20 F4 N4'
_chemical_formula_weight         524.51
_chemical_name_systematic
;
2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-
4,6-bis(4-fluorophenyl)pyrimidine
;
_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                104.7190(10)
_cell_angle_beta                 98.2750(10)
_cell_angle_gamma                102.1670(10)
_cell_formula_units_Z            2
_cell_length_a                   10.10200(10)
_cell_length_b                   10.11060(10)
_cell_length_c                   12.38860(10)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.19
_cell_measurement_theta_min      2.60
_cell_volume                     1169.94(2)
_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
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30262
_diffrn_reflns_theta_full        32.25
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0690P)^2^+0.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                6443
_reflns_number_total             8234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2517.cif
_cod_data_source_block           I
_cod_original_cell_volume        1169.938(19)
_cod_database_code               2233797
_cod_database_fobs_code          2233797