<i>N</i>,<i>N</i>'-Bis(4-bromophenyl)pyridine-2,6-dicarboxamide
Waris, Ghulam; Siddiqi, Humaira Masood; Flörke, Ulrich; Hussain, Rizwan; Butt, M. Saeed; Acta Crystallographica Section E 69 (2013) o416–; doi:10.1107/S1600536813002705

data_2237583
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-bromophenyl)pyridine-2,6-dicarboxamide
;
_journal_coeditor_code           YK2085
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o416
_journal_paper_doi               10.1107/S1600536813002705
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H13 Br2 N3 O2'
_chemical_formula_moiety         'C19 H13 Br2 N3 O2'
_chemical_formula_sum            'C19 H13 Br2 N3 O2'
_chemical_formula_weight         475.14
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-bromophenyl)pyridine-2,6-dicarboxamide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.511(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.550(2)
_cell_length_b                   22.698(5)
_cell_length_c                   8.748(2)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.92
_cell_volume                     1808.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8520
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.501
_exptl_absorpt_correction_T_max  0.6373
_exptl_absorpt_correction_T_min  0.4516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0601P)^2^+0.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                1695
_reflns_number_total             2159
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2085.cif
_cod_data_source_block           I
_cod_original_cell_volume        1808.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237583
_cod_database_fobs_code          2237583