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_4029205
_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 H56 S3 Si8'
_chemical_formula_sum            'C26 H56 S3 Si8'
_chemical_formula_weight         689.59
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_symmetry_cell_setting           triclinic
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_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
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_cell_angle_beta                 101.137(3)
_cell_angle_gamma                97.772(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8266(15)
_cell_length_b                   15.669(3)
_cell_length_c                   16.195(3)
_cell_measurement_reflns_used    6219
_cell_measurement_temperature    127
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     2073.7(7)
_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      127
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0166
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15170
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8524
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_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.3596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                7548
_reflns_number_total             8524
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo500029f_si_006.cif
_cod_data_source_block           Si-F3-20130712
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029205.cif.
;
_cod_original_cell_volume        2073.6(7)
_cod_database_code               4029205