6,6'-(Pyridine-2,6-diyl)bis(pyrrolo[3,4-<i>b</i>]pyridine-5,7-dione)
Van der Berg, P. C. W.; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) o3130–; doi:10.1107/S160053681104414X

data_2232422
_publ_section_title
;
 6,6'-(Pyridine-2,6-diyl)bis(pyrrolo[3,4-<i>b</i>]pyridine-5,7-dione)
;
_journal_coeditor_code           PK2352
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3130
_journal_paper_doi               10.1107/S160053681104414X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H9 N5 O4'
_chemical_formula_moiety         'C19 H9 N5 O4'
_chemical_formula_sum            'C19 H9 N5 O4'
_chemical_formula_weight         371.31
_chemical_name_systematic
;
6,6'-(Pyridine-2,6-diyl)bis(pyrrolo[3,4-<i>b</i>]pyridine-5,7-dione)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 108.752(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.5390(10)
_cell_length_b                   7.3910(10)
_cell_length_c                   15.6860(10)
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.74
_cell_volume                     1596.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       '\w and \f 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  0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12803
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+1.2599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1717
_reflns_number_total             1920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2352.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232422
_cod_database_fobs_code          2232422