Dibenzo[<i>a</i>,<i>e</i>]pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5.10^]octadeca-2(13),5(10)-diene
Gautreaux, Dixie; Nauman, Tamara R. Schaller; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 67 (2011) o3209–; doi:10.1107/S160053681104493X

data_2232863
_publ_section_title
;
 Dibenzo[<i>a</i>,<i>e</i>]pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5.10^]octadeca-2(13),5(10)-diene
;
_journal_coeditor_code           MW2032
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3209
_journal_paper_doi               10.1107/S160053681104493X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C26 H24'
_chemical_formula_sum            'C26 H24'
_chemical_formula_weight         336.45
_chemical_name_systematic
;
Dibenzo[<i>a</i>,<i>e</i>]pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5.10^]octadeca-
2(13),5(10)-diene
;
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.896(2)
_cell_angle_beta                 63.781(2)
_cell_angle_gamma                85.497(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6962(4)
_cell_length_b                   9.7754(4)
_cell_length_c                   10.3676(4)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     861.87(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8966
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.015(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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.4358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                4347
_reflns_number_total             5019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2032.cif
_cod_data_source_block           I
_cod_database_code               2232863
_cod_database_fobs_code          2232863