Two novel bis-azomethines derived from quinoxaline-2-carbaldehyde
Varghese, Digna; Arun, V.; Robinson, P. P.; Sebastian, Manju; Leeju, P.; Varsha, G.; Yusuff, K. K. M.; Acta Crystallographica Section C 65 (2009) o612–o614; doi:10.1107/S0108270109045168

data_2017456
_publ_section_title
;
 Two novel bis-azomethines derived from quinoxaline-2-carbaldehyde
;
_journal_coeditor_code           SK3348
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o612
_journal_page_last               o614
_journal_paper_doi               10.1107/S0108270109045168
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H20 N6'
_chemical_formula_moiety         'C22 H20 N6'
_chemical_formula_sum            'C22 H20 N6'
_chemical_formula_weight         368.44
_chemical_name_systematic
<i>N</i>,<i>N</i>'-bis[(<i>E</i>)-quinoxalin-2-ylmethylidene]butane-1,4-diamine
_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                 92.266(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.4819(12)
_cell_length_b                   5.3333(14)
_cell_length_c                   39.456(10)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.940
_cell_measurement_theta_min      2.66
_cell_volume                     942.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            5220
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0712
_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^)+(0.0658P)^2^+0.4677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                1748
_reflns_number_total             2132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3348.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017456
_cod_database_fobs_code          2017456