25,26-Bis(propan-2-ylidene)heptacyclo[20.2.1.1^10,13^.0^2,21^.0^3,8^.0^9,14^.0^15,20^]hexacosa-2(21),3,5,7,9(14),11,15,17,19,23-decaene
Cooper, Stefan M.; Nauman, Tamara R. Schaller; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o1569–; doi:10.1107/S1600536812018211

data_2234825
_publ_section_title
;
 25,26-Bis(propan-2-ylidene)heptacyclo[20.2.1.1^10,13^.0^2,21^.0^3,8^.0^9,14^.0^15,20^]hexacosa-2(21),3,5,7,9(14),11,15,17,19,23-decaene
;
_journal_coeditor_code           TK5087
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1569
_journal_paper_doi               10.1107/S1600536812018211
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C32 H28'
_chemical_formula_sum            'C32 H28'
_chemical_formula_weight         412.54
_chemical_name_common
;
Dibenzo[a,e]-17,18-bis(1-methylethylidene)
pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadeca-2(13),5(10),7,15-tetraene
;
_chemical_name_systematic
;
25,26-Bis(propan-2-
ylidene)heptacyclo[20.2.1.1^10,13^.0^2,21^.0^3,8^.0^9,14^.0^15,20^]hexacosa-
2(21),3,5,7,9(14),11,15,17,19,23-decaene
;
_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                94.068(2)
_cell_angle_beta                 94.402(2)
_cell_angle_gamma                100.1620(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3577(2)
_cell_length_b                   9.5500(3)
_cell_length_c                   12.6946(3)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.546
_cell_volume                     1109.24(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.984
_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  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15041
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0681P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                5906
_reflns_number_total             7973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5087.cif
_cod_data_source_block           I
_cod_database_code               2234825
_cod_database_fobs_code          2234825