Dibenzo[<i>b</i>,<i>g</i>]indeno[1',2':3,4]fluoreno[1,2-<i>d</i>]oxonine-5,11,16,21-tetraone
Mohamed, Shaaban Kamel; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Marzouk, Adel A.; Acta Crystallographica Section E 68 (2012) o3363–o3364; doi:10.1107/S1600536812046363

data_2237074
_publ_section_title
;
 Dibenzo[<i>b</i>,<i>g</i>]indeno[1',2':3,4]fluoreno[1,2-<i>d</i>]oxonine-5,11,16,21-tetraone
;
_journal_coeditor_code           XU5643
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3363
_journal_page_last               o3364
_journal_paper_doi               10.1107/S1600536812046363
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H16 O5'
_chemical_formula_moiety         'C34 H16 O5'
_chemical_formula_sum            'C34 H16 O5'
_chemical_formula_weight         504.47
_chemical_name_common
;
Dibenzo[<i>b</i>,<i>g</i>]indeno[1',2':3,4]fluoreno[1,2-<i>d</i>]oxonine-
5,11,16,21-tetraone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.229(7)
_cell_angle_beta                 72.773(6)
_cell_angle_gamma                81.181(10)
_cell_formula_units_Z            4
_cell_length_a                   12.230(4)
_cell_length_b                   12.346(3)
_cell_length_c                   16.794(5)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      3.3
_cell_volume                     2382.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38137
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4858
_reflns_number_total             10895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5643.cif
_cod_data_source_block           I
_cod_database_code               2237074
_cod_database_fobs_code          2237074