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_4112176
_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            'C62 H106 Si4 Y4'
_chemical_formula_weight         1319.47
_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                 102.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5643(10)
_cell_length_b                   13.1414(6)
_cell_length_c                   23.1746(10)
_cell_measurement_temperature    163(2)
_cell_volume                     6696.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34545
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.537
_exptl_absorpt_correction_T_max  0.3319
_exptl_absorpt_correction_T_min  0.1641
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       bar
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         15082
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.584
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                12065
_reflns_number_total             15082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039324osi20031224_085531.cif
_cod_data_source_block           r003mo
_cod_database_code               4112176