2,3,4,6-Tetraphenyl-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-7(6<i>H</i>)-one
Dinçer, Muharrem; Özdemir, Namık; Yıldırım, İsmail; Demir, Elif; Akçamur, Yunus; Işık, Şamil; Acta Crystallographica Section E 60 (2004) o807–o809; doi:10.1107/S1600536804008657

data_2203611
_publ_section_title
2,3,4,6-Tetraphenyl-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-7(6<i>H</i>)-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o807
_journal_page_last               o809
_journal_paper_doi               10.1107/S1600536804008657
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C29 H20 N4 O'
_chemical_formula_moiety         'C29 H20 N4 O'
_chemical_formula_sum            'C29 H20 N4 O'
_chemical_formula_weight         440.49
_chemical_name_systematic
;
2,3,4,6-Tetraphenyl-2H-pyrazolo[3,4-d]pyridazin-7(6H)-one
;
_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                95.064(9)
_cell_angle_beta                 93.438(9)
_cell_angle_gamma                102.158(9)
_cell_formula_units_Z            4
_cell_length_a                   10.2616(12)
_cell_length_b                   10.5057(12)
_cell_length_c                   21.264(2)
_cell_measurement_reflns_used    15351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      1.93
_cell_volume                     2224.9(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1997'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'w rotation scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0.0137(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0101P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3864
_reflns_number_total             7844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6033.cif
_cod_data_source_block           I
_cod_original_cell_volume        2225.0(4)
_cod_database_code               2203611
_cod_database_fobs_code          2203611