1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[<i>p</i>-phenylenebis(methylidynenitrilo)]di-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Xiao, Yan; Bi, Cai Feng; Wang, Ai Dong; Fan, Yu Hua; Zhang, Xia; Xu, Jia Kun; Xie, Si Tang; Acta Crystallographica Section E 64 (2008) o1479–; doi:10.1107/S1600536808021028

data_2219010
_publ_section_title
1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[<i>p</i>-phenylenebis(methylidynenitrilo)]di-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_journal_coeditor_code           HB2742
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1479
_journal_paper_doi               10.1107/S1600536808021028
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H28 N6 O2'
_chemical_formula_moiety         'C30 H28 N6 O2'
_chemical_formula_sum            'C30 H28 N6 O2'
_chemical_formula_weight         504.58
_chemical_name_common
;
4-(4-[(<i>Z</i>,<i>Z</i>)-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-\
1<i>H</i>-pyrazol-4-yl)iminomethyl]benzylideneamino)-1,5-dimethyl-\
2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
;
_chemical_name_systematic
;1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[p-
phenylenebis(methylidynenitrilo)]di-1<i>H</i>-pyrazol-3(2<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                 95.147(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0710(2)
_cell_length_b                   22.2948(7)
_cell_length_c                   9.8712(3)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.26
_cell_volume                     1330.70(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       \w
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9162
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1545
_reflns_number_total             3034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2742.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219010
_cod_database_fobs_code          2219010