6,12-Bis[(tricyclohexylsilyl)ethynyl]indeno[1,2-<i>b</i>]fluorene
Rose, Bradley D.; Zakharov, Lev N.; Haley, Michael M.; Acta Crystallographica Section E 69 (2013) o890–; doi:10.1107/S160053681301218X

data_2237974
_publ_section_title
;
 6,12-Bis[(tricyclohexylsilyl)ethynyl]indeno[1,2-<i>b</i>]fluorene
;
_journal_coeditor_code           PK2470
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o890
_journal_paper_doi               10.1107/S160053681301218X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C60 H76 Si2'
_chemical_formula_moiety         'C60 H76 Si2'
_chemical_formula_sum            'C60 H76 Si2'
_chemical_formula_weight         853.39
_chemical_name_systematic
;
6,12-Bis[(tricyclohexylsilyl)ethynyl]indeno[1,2-<i>b</i>]fluorene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.017(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.219(7)
_cell_length_b                   7.246(2)
_cell_length_c                   33.885(11)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.40
_cell_measurement_theta_min      2.64
_cell_volume                     4837(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'XL in SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'XS in SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1756
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2181
_reflns_number_total             4268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2470.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237974
_cod_database_fobs_code          2237974