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_4111261
_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_formula_moiety         'C16 H40 S4 Si5 '
_chemical_formula_sum            'C16 H40 S4 Si5'
_chemical_formula_weight         501.16
_chemical_melting_point          416
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.144(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.320(3)
_cell_length_b                   16.719(3)
_cell_length_c                   20.453(4)
_cell_measurement_reflns_used    17557
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5411.5(17)
_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_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.039
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50607
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.41
_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   0.981
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8668
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          -0.0280
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                8668
_reflns_number_total             12359
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja065774fsi20060809_013454.cif
_cod_data_source_block           silylene-sulsur_adduct
_cod_original_cell_volume        5411.5(18)
_cod_original_formula_sum        'C16 H40 S4 Si5 '
_cod_database_code               4111261