Synthesis, Properties, and Reactions of a Series of Stable Dialkyl-Substituted Silicon-Chalcogen Doubly Bonded Compounds
Takeaki Iwamoto; Katsuhiro Sato; Shintaro Ishida; Chizuko Kabuto; Mitsuo Kira; Journal of the American Chemical Society 128 (2006) 16914–16920; doi:10.1021/ja065774f

data_4111260
_publ_contact_author_address
;Department of Chemistry, Graduate School of Science
Tohoku University, Aoba-ku, Sendai 980-8578, JAPAN
;
_publ_contact_author_email       mkira@si.chem.tohoku.ac.jp
_publ_contact_author_fax         +81-22-217-6589
_publ_contact_author_name        'Mitsuo Kira'
_publ_contact_author_phone       +81-22-217-6585
_publ_section_title
;
 Synthesis, Properties, and Reactions of a Series of Stable
 Dialkyl-Substituted Silicon-Chalcogen Doubly Bonded Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16914
_journal_page_last               16920
_journal_paper_doi               10.1021/ja065774f
_journal_volume                  128
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H40 S Si5 '
_chemical_formula_sum            'C16 H40 S Si5'
_chemical_formula_weight         404.98
_chemical_melting_point          336
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.317(2)
_cell_length_b                   14.994(3)
_cell_length_c                   15.823(3)
_cell_measurement_reflns_used    11899
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      3.2
_cell_volume                     2447.7(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26121
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5260
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                5260
_reflns_number_total             5567
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja065774fsi20060809_013433.cif
_cod_data_source_block           dialkylsilanethione
_cod_original_cell_volume        2447.8(8)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C16 H40 S Si5 '
_cod_database_code               4111260