A Comparison of 4f vs 5f Metal-Metal Bonds in (CpSiMe3)3M-ECp* (M = Nd, U; E = Al, Ga; Cp* = C5Me5): Synthesis, Thermodynamics, Magnetism, and Electronic Structure
Stefan G. Minasian; Jamin L. Krinsky; Jeffrey D. Rinehart; Roy Copping; Tolek Tyliszczak; Markus Janousch; David K. Shuh; John Arnold; Journal of the American Chemical Society 131 (2009) 13767–13783; doi:10.1021/ja904565j

data_4105065
_publ_section_title
;
 A Comparison of 4f vs 5f Metal-Metal Bonds in (CpSiMe3)3M-ECp* (M = Nd,
 U; E = Al, Ga; Cp* = C5Me5): Synthesis, Thermodynamics, Magnetism, and
 Electronic Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13767
_journal_page_last               13783
_journal_paper_doi               10.1021/ja904565j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C10 H15 Ga,3(C8 H13 Si),U'
_chemical_formula_sum            'C34 H54 Ga Si3 U'
_chemical_formula_weight         854.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 90.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4174(10)
_cell_length_b                   12.8384(8)
_cell_length_c                   17.5249(11)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.242
_cell_measurement_theta_min      2.3235
_cell_volume                     3693.8(4)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.631'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20717
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.226
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.046(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                8785
_reflns_number_total             10013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904565j_si_002.cif
_cod_data_source_block           sgm567s
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4105065