(<i>E</i>,<i>E</i>)-3,3'-Dimethyl-1,1'-diphenyl-4,4'-{[3-azapentane-1,5-diylbis(azanediyl)]bis(phenylmethylidyne)}di-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Zhang, Zhao-Po; Wang, Yuan; Li, Xiao-Xia; Li, Yan-Wei; Acta Crystallographica Section E 66 (2010) o3326–; doi:10.1107/S1600536810048981

data_2228279
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-3,3'-Dimethyl-1,1'-diphenyl-4,4'-{[3-azapentane-1,5-diylbis(azanediyl)]bis(phenylmethylidyne)}di-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           CV5005
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3326
_journal_paper_doi               10.1107/S1600536810048981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C38 H37 N7 O2'
_chemical_formula_moiety         'C38 H37 N7 O2'
_chemical_formula_sum            'C38 H37 N7 O2'
_chemical_formula_weight         623.75
_chemical_name_systematic
;
(<i>E</i>,<i>E</i>)-3,3'-Dimethyl-1,1'-diphenyl-4,4'-{[3-azapentane-
1,5-diylbis(azanediyl)]bis(phenylmethylidyne)}di-1<i>H</i>-pyrazol-
5(4<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3219(8)
_cell_length_b                   8.1990(2)
_cell_length_c                   20.5468(6)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.48
_cell_volume                     3278.27(18)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8269
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0884P)^2^+0.1149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                1886
_reflns_number_total             3765
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2228279
_cod_database_fobs_code          2228279