all-anti-Octasilane: Conformation Control of Silicon Chains Using the Bicyclic Trisilane as a Building Block
Aiko Fukazawa; Hayato Tsuji; Kohei Tamao; Journal of the American Chemical Society 128 (2006) 6800–6801; doi:10.1021/ja0616231

data_4110626
_publ_section_title
;
 all-anti-Octasilane: Conformation Control of Silicon Chains Using the
 Bicyclic Trisilane as a Building Block
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6800
_journal_page_last               6801
_journal_paper_doi               10.1021/ja0616231
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C26 H62 Si8'
_chemical_formula_sum            'C26 H62 Si8'
_chemical_formula_weight         599.48
_chemical_melting_point          433
_chemical_name_common            TMS-Si3-Si3-TMS
_chemical_name_systematic
; 
11,11-dimethyl-1-(11',11'-dimethyl-6'-
trimethylsilyl-1',6',11'-trisilabicyclo[4.4.1]undec-
1'-yl)-6-trimethylsilyl-1,6,11-
trisilabicyclo[4.4.1]undecane  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.193(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2172(2)
_cell_length_b                   12.7309(3)
_cell_length_c                   17.5015(5)
_cell_measurement_reflns_used    3526
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1929
_cell_volume                     1830.48(8)
_computing_cell_refinement       'hkl2000 (Rigali Corp, 2000)'
_computing_data_collection       'hkl2000 (Rigali Corp, 2000)'
_computing_data_reduction        'hkl2000 (Rigali Corp, 2000)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9467
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       Prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+2.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2986
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0616231si20060423_112521.cif
_cod_data_source_block           si8
_cod_database_code               4110626