A novel α,ω silyl dianionic salt. The synthesis and characterization of remotely connected benzannulated silole monoanions
Choi, Seok-Bong; Boudjouk, Philip; Journal of the Chemical Society, Dalton Transactions  (2000) 841–; doi:10.1039/a906915a

data_7008914
_publ_section_title
;
 A novel \a,\w silyl dianionic salt. The synthesis and characterization
 of remotely connected benzannulated silole monoanions
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              841
_journal_paper_doi               10.1039/a906915a
_journal_year                    2000
_chemical_formula_sum            'C47 H58 Li O5 Si2'
_chemical_formula_weight         766.05
_space_group_IT_number           2
_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                64.6360(10)
_cell_angle_beta                 77.4500(10)
_cell_angle_gamma                74.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2710(9)
_cell_length_b                   13.9844(9)
_cell_length_c                   14.0125(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2244.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+2.8822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                5692
_reflns_number_total             7319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906915a.txt
_cod_data_source_block           j2
_cod_database_code               7008914