Thermal and Photochemical Cleavage of SiSi Double Bond in Tetrasila-1,3-diene
Kei Uchiyama; Selvarajan Nagendran; Shintaro Ishida; Takeaki Iwamoto; Mitsuo Kira; Journal of the American Chemical Society 129 (2007) 10638–10639; doi:10.1021/ja0741473

data_4109873
_publ_section_title
;
 Thermal and Photochemical Cleavage of SiSi Double Bond in
 Tetrasila-1,3-diene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10638
_journal_page_last               10639
_journal_paper_doi               10.1021/ja0741473
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C38 H98 Si14'
_chemical_formula_sum            'C38 H98 Si14'
_chemical_formula_weight         948.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.411(7)
_cell_angle_beta                 94.372(6)
_cell_angle_gamma                97.689(7)
_cell_formula_units_Z            4
_cell_length_a                   11.752(4)
_cell_length_b                   20.105(7)
_cell_length_c                   25.035(9)
_cell_measurement_temperature    150(2)
_cell_volume                     5787(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84497
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.9361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, 1998'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       red
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         26405
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+7.3946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                21706
_reflns_number_total             26405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0741473si20070726_060412.cif
_cod_data_source_block           1
_cod_database_code               4109873