Homoleptic tris(methoxydimethylsilyl)silanides of the alkaline earth metals: first zwitterionic silanides with two naked silyl anions
Bryan Carlson; Adelia J. A. Aquino; Louisa J. Hope-Weeks; Bruce Whittlesey; Brian McNerney; William L. Hase; Clemens Krempner; Chem.Commun. 47 (2011) 11089–; doi:10.1039/c1cc13933a

data_7106907
_publ_section_title
;
 Homoleptic tris(methoxydimethylsilyl)silanides of the alkaline earth
 metals: first zwitterionic silanides with two naked silyl anions
;
_journal_name_full               Chem.Commun.
_journal_page_first              11089
_journal_paper_doi               10.1039/c1cc13933a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C18 H54 Ba O6 Si8'
_chemical_formula_weight         728.62876
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.524(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   21.499(5)
_cell_length_b                   17.291(4)
_cell_length_c                   26.008(6)
_cell_measurement_temperature    150(2)
_cell_volume                     9506(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            113473
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.6980
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.389
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         23539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+28.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                16807
_reflns_number_total             23539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13933a.txt
_cod_data_source_block           2010060201brwck_0m
_cod_database_code               7106907