<i>N</i>,<i>N</i>'-(Methylenedi-<i>p</i>-phenylene)bis(pyridine-2-carboxamide)
Meghdadi, Soraia; Khavasi, Hamid Reza; Nalchigar, Saeid; Acta Crystallographica Section E 62 (2006) o5492–o5493; doi:10.1107/S1600536806046344

data_2211455
_publ_section_title
<i>N</i>,<i>N</i>'-(Methylenedi-<i>p</i>-phenylene)bis(pyridine-2-carboxamide)
_journal_coeditor_code           HK2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5492
_journal_page_last               o5493
_journal_paper_doi               10.1107/S1600536806046344
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H20 N4 O2'
_chemical_formula_moiety         'C25 H20 N4 O2'
_chemical_formula_sum            'C25 H20 N4 O2'
_chemical_formula_weight         408.45
_chemical_name_systematic
;
N,N'-(Methylenedi-p-phenylene)bis(pyridine-2-carboxamide)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.89(2)
_cell_angle_beta                 100.12(3)
_cell_angle_gamma                102.54(2)
_cell_formula_units_Z            2
_cell_length_a                   8.719(3)
_cell_length_b                   9.877(3)
_cell_length_c                   12.444(4)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      1.71
_cell_volume                     1000.6(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-RED
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9143
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                3313
_reflns_number_total             4198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2155.cif
_cod_data_source_block           I
_cod_database_code               2211455
_cod_database_fobs_code          2211455