Synthesis, Structure, and Reactivity of a Thorium Metallocene Containing a 2,2′-Bipyridyl Ligand
Ren, Wenshan; Zi, Guofu; Walter, Marc D.; Organometallics 31 (2012) 672–; doi:10.1021/om201015f

data_4068018
_publ_section_title
;
 Synthesis, Structure, and Reactivity of a Thorium Metallocene Containing
 a 2,2&#x2032;-Bipyridyl Ligand
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              672
_journal_paper_doi               10.1021/om201015f
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C34 H58 Br2 Th'
_chemical_formula_sum            'C34 H58 Br2 Th'
_chemical_formula_weight         858.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.6980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6319(11)
_cell_length_b                   20.767(2)
_cell_length_c                   32.426(3)
_cell_measurement_reflns_used    22621
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.90
_cell_measurement_theta_min      1.30
_cell_volume                     7077.1(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            69346
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.91
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.492
_exptl_absorpt_correction_T_max  0.2637
_exptl_absorpt_correction_T_min  0.1713
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.249
_refine_diff_density_min         -2.887
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         22526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0350P)^2^+5.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                19799
_reflns_number_total             22526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201015f_si_002.cif
_cod_data_source_block           compound4
_cod_database_code               4068018