1,1'-Bis(4-fluorophenyl)-3,3'-diisobutyl-4,4'-diphenoxy-1<i>H</i>,1'<i>H</i>-4,4'-bipyrazole-5,5'(4<i>H</i>,4'<i>H</i>)-dione
Fun, Hoong-Kun; Hemamalini, Madhukar; Venkat Ragavan, R.; Vijayakumar, V.; Venkatesh, M.; Acta Crystallographica Section E 67 (2011) o1036–; doi:10.1107/S1600536811011664

data_2230128
_publ_section_title
;
 1,1'-Bis(4-fluorophenyl)-3,3'-diisobutyl-4,4'-diphenoxy-1<i>H</i>,1'<i>H</i>-4,4'-bipyrazole-5,5'(4<i>H</i>,4'<i>H</i>)-dione
;
_journal_coeditor_code           RZ2574
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1036
_journal_paper_doi               10.1107/S1600536811011664
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H36 F2 N4 O4'
_chemical_formula_moiety         'C38 H36 F2 N4 O4'
_chemical_formula_sum            'C38 H36 F2 N4 O4'
_chemical_formula_weight         650.71
_chemical_name_systematic
1,1'-Bis(4-fluorophenyl)-3,3'-diisobutyl-4,4'-diphenoxy-1<i>H</i>,1'<i>H</i>-4,4'-bipyrazole-5,5'(4<i>H</i>,4'<i>H</i>)-dione
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.7520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3875(5)
_cell_length_b                   11.4582(5)
_cell_length_c                   13.4885(6)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.93
_cell_measurement_theta_min      2.60
_cell_volume                     1656.43(13)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26247
_diffrn_reflns_theta_full        33.99
_diffrn_reflns_theta_max         33.99
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.0777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                6490
_reflns_number_total             6956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2574.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230128
_cod_database_fobs_code          2230128