<i>N</i>-{1,2-Bis(pyridin-3-yl)-2-[(<i>E</i>)-(pyridin-3-yl)methylideneamino]ethyl}nicotinamide
Quiroa-Montalván, Claudia M.; Chávez, Daniel; Reyes-Martínez, Reyna; Morales-Morales, David; Parra-Hake, Miguel; Acta Crystallographica Section E 69 (2013) o691–o692; doi:10.1107/S1600536813008544

data_2238103
_publ_section_title
;
 <i>N</i>-{1,2-Bis(pyridin-3-yl)-2-[(<i>E</i>)-(pyridin-3-yl)methylideneamino]ethyl}nicotinamide
;
_journal_coeditor_code           ZL2533
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o691
_journal_page_last               o692
_journal_paper_doi               10.1107/S1600536813008544
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H20 N6 O'
_chemical_formula_moiety         'C24 H20 N6 O'
_chemical_formula_sum            'C24 H20 N6 O'
_chemical_formula_weight         408.46
_chemical_name_systematic
<i>N</i>-{1,2-Bis(pyridin-3-yl)-2-[(<i>E</i>)-(pyridin-3-yl)methylideneamino]ethyl}nicotinamide
_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                 99.857(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4868(17)
_cell_length_b                   8.7275(13)
_cell_length_c                   21.105(3)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.42
_cell_volume                     2084.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and  DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17508
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0806P)^2^+0.8743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                2371
_reflns_number_total             3821
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2533.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238103
_cod_database_fobs_code          2238103