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_4343527
_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 Eu O4 Si8'
_chemical_formula_weight         905.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   49.969(9)
_cell_length_b                   49.969(9)
_cell_length_c                   11.895(3)
_cell_measurement_reflns_used    15018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.463
_cell_measurement_theta_min      4.798
_cell_volume                     25722(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            68398
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             8622
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         2.148
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.003
_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^+48.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                8894
_reflns_number_total             11715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01072_si_002.cif
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_cod_depositor_comments
'Adding full bibliography for 4343526--4343531.cif.'
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4343527