Formation of the Imide [Ta(NMe2)3(μ-NSiMe3)]2 through an Unprecedented α-SiMe3 Abstraction by an Amide Ligand
Bhavna Sharma; Shu-Jian Chen; Julia K. C. Abbott; Xue-Tai Chen; Zi-Ling Xue; Inorganic Chemistry 51 (2012) 25–27; doi:10.1021/ic2021676

data_4327900
_publ_contact_author_address
;
University of Tennessee
Chemistry Department
1420 Circle Drive
Knoxville, TN 37996
;
_publ_contact_author_email       xue@ion.chem.utk.edu
_publ_contact_author_fax         865-974-3454
_publ_contact_author_name        'Zi-Ling Xue'
_publ_contact_author_phone       865-974-3443
_publ_section_title
;
 Formation of the Imide [Ta(NMe2)3(\m-NSiMe3)]2 through an Unprecedented
 \a-SiMe3 Abstraction by an Amide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              25
_journal_page_last               27
_journal_paper_doi               10.1021/ic2021676
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         C35H71N8SiTa
_chemical_formula_sum            'C35 H71 N8 Si Ta'
_chemical_formula_weight         813.04
_chemical_name_common            'Tantalum Guanidinate'
_chemical_name_systematic
; 
 Tantalum Guanidinate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.496(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2599(15)
_cell_length_b                   23.957(3)
_cell_length_c                   14.892(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4009.7(9)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       multi-scan
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54129
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0251
_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^)+(0.1000P)^2^+0.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                7321
_reflns_number_total             8902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021676_si_002_1.cif
_cod_data_source_block           6
_cod_original_cell_volume        4009.8(9)
_cod_original_formula_sum        C35H71N8SiTa
_cod_database_code               4327900