13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-6,13-dione methanol hemisolvate
Lin Li; Zhi-Guo Wang; Yu-Zhou Wang; Acta Crystallographica Section E 64 (2008) o140–o140; doi:10.1107/S1600536807063295

data_2216906
_publ_section_title
;13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-6,13-dione
 methanol hemisolvate
;
_journal_coeditor_code           BI2258
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o140
_journal_page_last               o140
_journal_paper_doi               10.1107/S1600536807063295
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H24 N6 O2, 0.5C H4 O'
_chemical_formula_moiety         'C30 H24 N6 O2, 0.5(C H4 O)'
_chemical_formula_sum            'C30.5 H26 N6 O2.5'
_chemical_formula_weight         516.57
_chemical_name_systematic
;13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexahydro-6<i>H</i>,13<i>H</i>-
5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-<i>ija</i>]benz[<i>f</i>]azulene-
6,13-dione
 methanol hemisolvate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 113.4050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0063(10)
_cell_length_b                   20.5919(13)
_cell_length_c                   18.0864(12)
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.31
_cell_volume                     5129.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 4K CCD'
_diffrn_measurement_method       '\f and \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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0999P)^2^+4.5477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                7325
_reflns_number_total             8988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.50 H26 N6 O2.50'
_cod_database_code               2216906
_cod_database_fobs_code          2216906