{Sn9[Si(SiMe3)3]3}- and {Sn8Si[Si(SiMe3)3]3}-: Variations of the E9 Cage of Metalloid Group 14 Clusters
Claudio Schrenk; Marco Neumaier; Andreas Schnepf; Inorganic Chemistry 51 (2012) 3989–3995; doi:10.1021/ic201730g

data_4328732
_publ_section_title
;
 {Sn9[Si(SiMe3)3]3}- and {Sn8Si[Si(SiMe3)3]3}-: Variations of the E9 Cage
 of Metalloid Group 14 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3989
_journal_page_last               3995
_journal_paper_doi               10.1021/ic201730g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C43 H113 Li O8 Si12 Sn9'
_chemical_formula_weight         2170.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           42
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2'
_symmetry_space_group_name_H-M   'F m m 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7649(16)
_cell_length_b                   24.203(3)
_cell_length_c                   23.937(2)
_cell_measurement_reflns_used    42295
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.93
_cell_volume                     9712.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0891P)^2^+86.3265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                4262
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201730g_si_004.cif
_cod_data_source_block           cls107of
_cod_database_code               4328732