1,4-Disila(Dewar-benzene) and 1,4-Disilabenzene: Valence Isomerization of Bis(alkylsilacyclopropenyl)s
Yoshio Kabe; Kenichi Ohkubo; Hitomi Ishikawa; Wataru Ando; Journal of the American Chemical Society 122 (2000) 3775–3776; doi:10.1021/ja9930061

data_4115975
_publ_contact_author_address
;
    Department of chemistry
    University of Tsukuba
    Tsukuba Ibaraki 305-8571
    Japan
;
_publ_contact_author_email       ' kabe@staff.chem.tsukuba.ac.jp '
_publ_contact_author_fax         ' 81 298 53 6503 '
_publ_contact_author_name        ' Yoshio Kabe'
_publ_contact_author_phone       ' 81 298 53 4207 '
_publ_section_title
;
 1,4-Disila(Dewar-benzene) and 1,4-Disilabenzene: Valence Isomerization of
 Bis(alkylsilacyclopropenyl)s
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3775
_journal_page_last               3776
_journal_paper_doi               10.1021/ja9930061
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C18 H42 Si6 '
_chemical_formula_sum            'C18 H42 Si6'
_chemical_formula_weight         427.04
_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
_cell_angle_beta                 102.627(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7265(13)
_cell_length_b                   10.5224(6)
_cell_length_c                   15.627(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      10.0
_cell_volume                     2844.3(5)
_computing_cell_refinement       'Enraf-Nonius CAD4 Diffractometer Control'
_computing_data_collection       'Enraf-Nonius CAD4 Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1997)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02185
_diffrn_orient_matrix_UB_12      0.08580
_diffrn_orient_matrix_UB_13      -0.00833
_diffrn_orient_matrix_UB_21      0.05202
_diffrn_orient_matrix_UB_22      -0.02849
_diffrn_orient_matrix_UB_23      0.03357
_diffrn_orient_matrix_UB_31      0.01314
_diffrn_orient_matrix_UB_32      -0.02958
_diffrn_orient_matrix_UB_33      -0.05573
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03677
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10382
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         5.80
_diffrn_standards_decay_%        -26.78
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       none
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0000061(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.766
_refine_ls_goodness_of_fit_ref   3.770
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '\w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0770
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2722
_reflns_number_total             5294
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja9930061_2.cif
_cod_data_source_block           '_Disila(dewar-benzene)(2a)'
_cod_original_cell_volume        2844.6(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C18 H42 Si6 '
_cod_database_code               4115975