Dibenzimidazo[2,1-<i>a</i>:2',1'-<i>a</i>']anthra[2,1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-10,21-dione: <i>trans</i> form (I)
Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o1064–o1065; doi:10.1107/S1600536805008056

data_2205567
_publ_section_title
;Dibenzimidazo[2,1-<i>a</i>:2',1'-<i>a</i>']anthra[2,1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-10,21-dione:
 <i>trans</i> form (I)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1064
_journal_page_last               o1065
_journal_paper_doi               10.1107/S1600536805008056
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C36 H16 N4 O2'
_chemical_formula_moiety         'C36 H16 N4 O2'
_chemical_formula_sum            'C36 H16 N4 O2'
_chemical_formula_weight         536.53
_chemical_name_systematic
;
Dibenzimidazo[2,1-a:2',1'-a']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-
10,21-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.35(2)
_cell_angle_beta                 91.15(3)
_cell_angle_gamma                104.83(3)
_cell_formula_units_Z            1
_cell_length_a                   4.729(2)
_cell_length_b                   8.282(2)
_cell_length_c                   14.693(4)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     556.2(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9082
_diffrn_measured_fraction_theta_max 0.9082
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, \d \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5005
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             276.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1804
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.042[max(Fo^2^,0) + 2Fc^2^]/3)^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                505
_reflns_number_total             1831
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6491.cif
_cod_data_source_block           I
_cod_database_code               2205567