2,9,16,23-Tetrakis(1-methylethyl)-5,6,11,12,13,14,19,20,25,26,27,28-dodecadehydrotetrabenzo[<i>a</i>,<i>e</i>,<i>k</i>,<i>o</i>]cycloeicosene
Perera, Theshini; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 67 (2011) o3493–; doi:10.1107/S1600536811048604

data_2232818
_publ_section_title
;
 2,9,16,23-Tetrakis(1-methylethyl)-5,6,11,12,13,14,19,20,25,26,27,28-dodecadehydrotetrabenzo[<i>a</i>,<i>e</i>,<i>k</i>,<i>o</i>]cycloeicosene
;
_journal_coeditor_code           KJ2194
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3493
_journal_paper_doi               10.1107/S1600536811048604
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C48 H40'
_chemical_formula_moiety         'C48 H40'
_chemical_formula_sum            'C48 H40'
_chemical_formula_weight         616.8
_chemical_name_common
;
2,9,16,23-Tetrakis(1-methylethyl)-5,6,11,12,13,14,19,20,25,26,27,28-
dodecadehydrotetrabenzo[<i>a</i>,<i>e</i>,<i>k</i>,<i>o</i>]cycloeicosene
;
_chemical_name_systematic
;
7,16,25,34-tetrakis(propan-2-yl)pentacyclo[30.4.0.0^4,9^.0^14,19^.0^22,27^]
hexatriaconta-1(32),4,6,8,14(19),15,17,22,24,26,33,35-dodecaen-
2,10,12,20,28,30-hexayne
;
_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'
_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                90
_cell_angle_beta                 91.0040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0007(4)
_cell_length_b                   12.5083(3)
_cell_length_c                   16.0674(4)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      2.546
_cell_volume                     3617.15(15)
_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
;
<i>IDEAL</i> (Gould <i>et al.</i>, 1988) and <i>WinGX</i> (Farrugia,
1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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 0.86
_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  0.0354
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       0.0017(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   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                5354
_reflns_number_total             8186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2194.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232818
_cod_database_fobs_code          2232818