<i>N</i>^2^,<i>N</i>^2'^-Bis(2-hydroxybenzylidene)-2,2'-bipyridyl-3,3'-dicarbohydrazide
Miao, Shao-Bin; Zang, Lu-Lu; Fan, Ya-Wei; Ji, Bao-Ming; Acta Crystallographica Section E 65 (2009) o75–; doi:10.1107/S1600536808038087

data_2220618
_publ_section_title
<i>N</i>^2^,<i>N</i>^2'^-Bis(2-hydroxybenzylidene)-2,2'-bipyridyl-3,3'-dicarbohydrazide
_journal_coeditor_code           SI2129
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o75
_journal_paper_doi               10.1107/S1600536808038087
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H20 N6 O4'
_chemical_formula_moiety         'C26 H20 N6 O4'
_chemical_formula_sum            'C26 H20 N6 O4'
_chemical_formula_weight         480.48
_chemical_name_systematic
;
N^2^,N^2'^-Bis(2-hydroxybenzylidene)-2,2'-bipyridyl-3,3'-dicarbohydrazide
;
_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           SHELXL97
_cell_angle_alpha                98.842(2)
_cell_angle_beta                 108.895(2)
_cell_angle_gamma                104.591(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4251(13)
_cell_length_b                   11.7642(16)
_cell_length_c                   12.0384(16)
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.41
_cell_volume                     1181.1(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8593
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.2276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3119
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2129.cif
_cod_data_source_block           I
_cod_database_code               2220618
_cod_database_fobs_code          2220618