5-Butyl-5-(2-methyl-1<i>H</i>-inden-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>d</i>]silole
Medvedev, Michael G.; Izmer, Vyatcheslav V.; Kononovich, Dmitry S.; Uborsky, Dmitry V.; Voskoboynikov, Alexander Z.; IUCrData 1 (2016) x161151–; doi:10.1107/S2414314616011512

data_1543738
_publ_section_title
;
 5-Butyl-5-(2-methyl-1<i>H</i>-inden-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>d</i>]silole
;
_journal_coeditor_code           XU4011
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161151
_journal_paper_doi               10.1107/S2414314616011512
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C26 H26 Si'
_chemical_formula_moiety         'C26 H26 Si'
_chemical_formula_sum            'C26 H26 Si'
_chemical_formula_weight         366.56
_chemical_name_common
5-Butyl-5-(2-methyl-1<i>H</i>-inden-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>d</i>]silole
_chemical_name_systematic
8-Butyl-8-(2-methyl-1<i>H</i>-inden-1-yl)-8-silatricyclo[7.4.0.0^2,3^]trideca-1(13),2,4,6,9,11-hexaene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.490(2)
_cell_length_b                   18.968(6)
_cell_length_c                   28.635(9)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60
_cell_measurement_theta_min      3
_cell_volume                     4068(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHLEXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25428
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                2858
_reflns_number_total             5934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1543738
_cod_database_fobs_code          1543738
_shelx_hkl_checksum              59861
_shelx_res_checksum              5658