Syntheses and Characterization of Tantalum Alkyl Imides and Amide Imides. DFT Studies of Unusual α-SiMe3 Abstraction by an Amide Ligand
Hunter, Seth C.; Chen, Shu-Jian; Steren, Carlos A.; Richmond, Michael G.; Xue, Zi-Ling; Organometallics 34 (2015) 5687–; doi:10.1021/acs.organomet.5b00558

data_4087743
_publ_section_title
;
 Syntheses and Characterization of Tantalum Alkyl Imides and Amide Imides.
 DFT Studies of Unusual \a-SiMe3 Abstraction by an Amide Ligand
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5687
_journal_paper_doi               10.1021/acs.organomet.5b00558
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C22 H66 N4 O2 Si6 Ta2'
_chemical_formula_weight         949.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.7050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4036(7)
_cell_length_b                   16.0261(11)
_cell_length_c                   13.5459(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2039.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_min         1.970
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.561
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+2.1753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4678
_reflns_number_total             5007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00558_si_002.cif
_cod_data_source_block           trans-6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087743
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              22969
_shelx_hkl_checksum              67525