Using Functionalized Silyl Ligands To Suppress Solvent Coordination to Silyl Lanthanide(II) Complexes.
Zitz, Rainer; Hlina, Johann; Aghazadeh Meshgi, Mohammad; Krenn, Heinz; Marschner, Christoph; Szilvási, Tibor; Baumgartner, Judith; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00420

data_4345670
_publ_section_title
;
 Using Functionalized Silyl Ligands To Suppress Solvent Coordination to
 Silyl Lanthanide(II) Complexes.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00420
_journal_year                    2017
_chemical_formula_sum            'C72 H212 O3 Si28 Yb2'
_chemical_formula_weight         2259.02
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   19.344(4)
_cell_length_b                   20.358(4)
_cell_length_c                   36.442(7)
_cell_measurement_reflns_used    17134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.856
_cell_measurement_theta_min      4.415
_cell_volume                     14351(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            110305
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         14645
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+68.0602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2835
_reflns_number_gt                10371
_reflns_number_total             14645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00420_si_002.cif
_cod_data_source_block           6_1218j
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4345670