Structures and Optical Properties of Tris(trimethylsilyl)silylated Oligothiophene Derivatives.
Inubushi, Hikaru; Hattori, Yohei; Yamanoi, Yoshinori; Nishihara, Hiroshi; The Journal of organic chemistry 79 (2014) 2974–2979; doi:10.1021/jo500029f

data_4029207
_publ_section_title
;
 Structures and Optical Properties of Tris(trimethylsilyl)silylated
 Oligothiophene Derivatives.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2974
_journal_page_last               2979
_journal_paper_doi               10.1021/jo500029f
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C26 H58 S2 Si8'
_chemical_formula_sum            'C26 H58 S2 Si8'
_chemical_formula_weight         659.55
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 76.940(9)
_cell_angle_gamma                61.217(7)
_cell_formula_units_Z            1
_cell_length_a                   8.7738(18)
_cell_length_b                   9.091(2)
_cell_length_c                   14.938(4)
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.54
_cell_volume                     1015.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7856
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4387
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_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.1576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3726
_reflns_number_total             4387
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo500029f_si_004.cif
_cod_data_source_block           Si-T2-20130717
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029207.cif.
;
_cod_original_cell_volume        1015.5(5)
_cod_database_code               4029207