Dibenzimidazo[2,1-<i>a</i>:1',2'-<i>b</i>']anthra[2,1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-6,11-dione: <i>cis</i> form (II)
Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o1066–o1067; doi:10.1107/S1600536805008068

data_2205568
_publ_section_title
;Dibenzimidazo[2,1-<i>a</i>:1',2'-<i>b</i>']anthra[2,1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-6,11-dione:
 <i>cis</i> form (II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1066
_journal_page_last               o1067
_journal_paper_doi               10.1107/S1600536805008068
_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         536.55
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7501(6)
_cell_length_b                   28.079(3)
_cell_length_c                   8.7280(10)
_cell_measurement_reflns_used    8833
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      3.2
_cell_volume                     1149.1(2)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9349
_diffrn_measured_fraction_theta_max 0.9349
_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  0.08
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12407
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1963
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                791
_reflns_number_total             1969
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6492.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205568
_cod_database_fobs_code          2205568