A Novel Full-Sandwich Lanthanacarborane Complex Bearing anη7-Carboranyl Ligand, {{[η7-Me2Si(C13H9)(C2B10H11)]2YbIII}2YbII}{Na8(THF)20}
Wang, Shaowu; Li, Hung-Wing; Xie, Zuowei; Organometallics 20 (2001) 3842–; doi:10.1021/om0102605

data_4077336
_publ_section_title
;
 A Novel Full-Sandwich Lanthanacarborane Complex Bearing an\h7-Carboranyl
 Ligand, {{[\h7-Me2Si(C13H9)(C2B10H11)]2YbIII}2YbII}{Na8(THF)20}
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3842
_journal_paper_doi               10.1021/om0102605
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C148 H264 B40 Na8 O20 Si4 Yb3'
_chemical_formula_weight         3611.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.145(2)
_cell_angle_beta                 105.365(2)
_cell_angle_gamma                98.694(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3481(16)
_cell_length_b                   16.0906(18)
_cell_length_c                   21.811(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4524.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  IP
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.2162
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.713
_refine_diff_density_min         -2.130
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00180(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         14145
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.837
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                6323
_reflns_number_total             14145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0102605.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        4524.4(9)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077336