Tetranuclear Rare Earth Metal Polyhydrido Complexes Composed of "(C5Me4SiMe3)LnH2" Units. Unique Reactivities toward Unsaturated C-C, C-N, and C-O Bonds
Dongmei Cui; Olivier Tardif; Zhaomin Hou; Journal of the American Chemical Society 126 (2004) 1312–1313; doi:10.1021/ja039324o

data_4112178
_publ_section_title
;
 Tetranuclear Rare Earth Metal Polyhydrido Complexes Composed of
 "(C5Me4SiMe3)LnH2" Units. Unique Reactivities toward Unsaturated C-C,
 C-N, and C-O Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1312
_journal_page_last               1313
_journal_paper_doi               10.1021/ja039324o
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C86 H126 Lu4 N4 O Si4'
_chemical_formula_weight         2044.15
_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                 90.861(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.165(3)
_cell_length_b                   21.836(3)
_cell_length_c                   21.363(3)
_cell_measurement_temperature    173(1)
_cell_volume                     8473(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(1)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24767
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.722
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.000000(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   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          59.574
_refine_ls_shift/su_mean         0.329
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                7368
_reflns_number_total             9458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039324osi20031224_085604.cif
_cod_data_source_block           03012c
_cod_database_code               4112178