An Unexpected Ring Contraction: Phenylsilane to Silacyclopentane
Lim, Young Mook; Lee, Myong Euy; Organometallics 27 (2008) 1000–; doi:10.1021/om701009d

data_4070786
_publ_section_title
;
 An Unexpected Ring Contraction: Phenylsilane to Silacyclopentane
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1000
_journal_paper_doi               10.1021/om701009d
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C23 H52 O Si6'
_chemical_formula_weight         513.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.678(3)
_cell_angle_beta                 81.324(3)
_cell_angle_gamma                70.564(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5333(15)
_cell_length_b                   13.396(2)
_cell_length_c                   14.371(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1705.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13091
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.7329
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3854
_reflns_number_total             6342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701009d-file002.cif
_cod_data_source_block           d070m
_cod_original_cell_volume        1704.9(5)
_cod_database_code               4070786