(<i>E</i>,<i>E</i>)-3,3'-Dimethyl-1,1'-diphenyl-4,4'-{(ethane-1,2-diyldiimino)bis[(2-furyl)methylidyne]}di-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Wang, Hai-Wen; Acta Crystallographica Section E 66 (2010) o1534–; doi:10.1107/S160053681001980X

data_2226750
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-3,3'-Dimethyl-1,1'-diphenyl-4,4'-{(ethane-1,2-diyldiimino)bis[(2-furyl)methylidyne]}di-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           ZQ2042
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1534
_journal_paper_doi               10.1107/S160053681001980X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H28 N6 O4'
_chemical_formula_moiety         'C32 H28 N6 O4'
_chemical_formula_sum            'C32 H28 N6 O4'
_chemical_formula_weight         560.60
_chemical_name_systematic
;
(<i>E</i>,<i>E</i>)-3,3'-Dimethyl-1,1'-diphenyl-4,4'-{(ethane-1,2-
diyldiimino)bis[(2-furyl)methylidyne]}di-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_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                 93.9370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7438(6)
_cell_length_b                   7.6999(4)
_cell_length_c                   16.8273(9)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.43
_cell_volume                     1388.77(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8081
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0585P)^2^+0.2282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1934
_reflns_number_total             3145
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226750
_cod_database_fobs_code          2226750