Actinide Amidinate Complexes with a Dimethylamine Side Arm: Synthesis, Structural Characterization, and Reactivity
Karmel, Isabell S. R.; Fridman, Natalia; Eisen, Moris S.; Organometallics 34 (2015) 636–; doi:10.1021/om501179e

data_4085349
_publ_section_title
;
 Actinide Amidinate Complexes with a Dimethylamine Side Arm: Synthesis,
 Structural Characterization, and Reactivity
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              636
_journal_paper_doi               10.1021/om501179e
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         '2(C30 H52 Cl2 N6 Si2 Th), C7 H7'
_chemical_formula_sum            'C67 H111 Cl4 N12 Si4 Th2'
_chemical_formula_weight         1802.92
_chemical_name_common            moris352
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.0730(12)
_cell_angle_beta                 91.9680(12)
_cell_angle_gamma                96.1940(17)
_cell_formula_units_Z            1
_cell_length_a                   9.1270(2)
_cell_length_b                   11.5370(3)
_cell_length_c                   19.4990(6)
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      1.05
_cell_volume                     2027.59(9)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7189
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.893
_exptl_absorpt_correction_T_max  0.3880
_exptl_absorpt_correction_T_min  0.2732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             901
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                5796
_reflns_number_total             7189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501179e_si_002.cif
_cod_data_source_block           moris352
_cod_depositor_comments
'Adding full bibliography for 4085347--4085349.cif.'
_cod_database_code               4085349