Neutral "Cp-Free" Silyl-Lanthanide(II) Complexes: Synthesis, Structure, and Bonding Analysis.
Zitz, Rainer; Hlina, Johann; Gatterer, Karl; Marschner, Christoph; Szilvási, Tibor; Baumgartner, Judith; Inorganic chemistry 54 (2015) 7065–7072; doi:10.1021/acs.inorgchem.5b01072

data_4343526
_publ_section_title
;
 Neutral &quot;Cp-Free&quot; Silyl-Lanthanide(II) Complexes: Synthesis,
 Structure, and Bonding Analysis.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7065
_journal_page_last               7072
_journal_paper_doi               10.1021/acs.inorgchem.5b01072
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C32 H80 O4 Si8 Yb'
_chemical_formula_weight         926.72
_chemical_name_systematic
;
 ?
;
_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                 92.385(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.503(3)
_cell_length_b                   17.504(4)
_cell_length_c                   20.410(5)
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.185
_cell_measurement_theta_min      4.355
_cell_volume                     4819.9(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35375
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.5091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         3.925
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0882
_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^)+(0.1000P)^2^+38.1769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                6545
_reflns_number_total             8973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01072_si_002.cif
_cod_data_source_block           2a_1155j
_cod_depositor_comments
'Adding full bibliography for 4343526--4343531.cif.'
_cod_original_cell_volume        4820(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4343526