Pyridine-2,6-dicarboxaldehyde bis[(diphenylmethylidene)hydrazone]
Dumitru, Florina; Şerb, Mihaela-Diana; Englert, Ulli; Acta Crystallographica Section E 67 (2011) o1030–; doi:10.1107/S1600536811011238

data_2229921
_publ_section_title
;
 Pyridine-2,6-dicarboxaldehyde bis[(diphenylmethylidene)hydrazone]
;
_journal_coeditor_code           BT5500
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1030
_journal_paper_doi               10.1107/S1600536811011238
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C33 H25 N5'
_chemical_formula_moiety         'C33 H25 N5'
_chemical_formula_sum            'C33 H25 N5'
_chemical_formula_weight         491.58
_chemical_name_systematic
;
2,6-bis({[2-(diphenylmethylidene)hydrazin-1-ylidene]methyl})pyridine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.742(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.702(5)
_cell_length_b                   12.344(3)
_cell_length_c                   18.758(4)
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.27
_cell_volume                     5256(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30994
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .208
_refine_diff_density_min         -.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0352P)^2^+2.9488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                3723
_reflns_number_total             5391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5500.cif
_cod_data_source_block           I
_cod_original_cell_volume        5255.3(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229921
_cod_database_fobs_code          2229921