Cyclopentadienyl vs Indenyl Substituents. Organolanthanide Complexes and Biscarborane Compounds Derived from a Versatile Ligand, Me2Si(C9H7)(C2B10H11)
Wang, Shaowu; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei; Organometallics 18 (1999) 4478–; doi:10.1021/om990453g

data_4077814
_publ_section_title
;
 Cyclopentadienyl vs Indenyl Substituents. Organolanthanide Complexes and
 Biscarborane Compounds Derived from a Versatile Ligand,
 Me2Si(C9H7)(C2B10H11)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4478
_journal_paper_doi               10.1021/om990453g
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C50 H92 B20 Na Nd O6 Si2'
_chemical_formula_weight         1228.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.720(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.167(2)
_cell_length_b                   10.9950(6)
_cell_length_c                   20.8290(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6719.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'IP Rigaku'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7468
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.666
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00003(10)
_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   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+58.9855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                4995
_reflns_number_total             5024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990453g.cif
_cod_data_source_block           compound_7
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077814