{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_4328731
_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 H116.5 Li O4 Si12 Sn8.25'
_chemical_formula_weight         2021.07
_chemical_name_systematic
; 
 ? 
;
_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                 92.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.101(3)
_cell_length_b                   15.811(3)
_cell_length_c                   33.193(7)
_cell_measurement_reflns_used    35339
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.23
_cell_volume                     8441(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34721
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       rod
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                7581
_reflns_number_total             10700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201730g_si_002.cif
_cod_data_source_block           cl27p21c
_cod_original_formula_sum        'C43 H116.50 Li O4 Si12 Sn8.25'
_cod_database_code               4328731