Metal Allyl Complexes with Bulky Ligands: Stabilization of Homoleptic Thorium Compounds, [(SiMe3)nC3H5-n]4Th (n= 1, 2)
Christin N. Carlson; Timothy P. Hanusa; William W. Brennessel; Journal of the American Chemical Society 126 (2004) 10550–10551; doi:10.1021/ja047770l

data_4112918
_publ_section_title
;
 Metal Allyl Complexes with Bulky Ligands: Stabilization of Homoleptic
 Thorium Compounds, [(SiMe3)nC3H5-n]4Th (n= 1, 2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10550
_journal_page_last               10551
_journal_paper_doi               10.1021/ja047770l
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C36 H84 Si8 Th'
_chemical_formula_sum            'C36 H84 Si8 Th'
_chemical_formula_weight         973.79
_chemical_name_common            03242
_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                 98.543(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.770(6)
_cell_length_b                   12.227(2)
_cell_length_c                   20.379(3)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    173(2)
_cell_volume                     10293(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40360
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.782051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+23.1408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                8575
_reflns_number_total             11715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047770lsi20040418_022554.cif
_cod_data_source_block           03242
_cod_original_cell_volume        10293(2)
_cod_database_code               4112918