Pnictogen-Hydride Activation by (silox)3Ta (silox =tBu3SiO); Attempts to Circumvent the Constraints of Orbital Symmetry in N2 Activation
Elliott B. Hulley; Jeffrey B. Bonanno; Peter T. Wolczanski; Thomas R. Cundari; Emil B. Lobkovsky; Inorganic Chemistry 49 (2010) 8524–8544; doi:10.1021/ic101147x

data_4316539
_publ_section_title
;
 Pnictogen-Hydride Activation by (silox)3Ta (silox =tBu3SiO); Attempts to
 Circumvent the Constraints of Orbital Symmetry in N2 Activation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8524
_journal_page_last               8544
_journal_paper_doi               10.1021/ic101147x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C48 H108 Cl2 N2 O4 Si4 Ta2'
_chemical_formula_sum            'C48 H108 Cl2 N2 O4 Si4 Ta2'
_chemical_formula_weight         1322.52
_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                 113.637(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6904(6)
_cell_length_b                   27.0349(10)
_cell_length_c                   17.4888(7)
_cell_measurement_temperature    173(2)
_cell_volume                     6363.0(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58495
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.633
_exptl_absorpt_correction_T_max  0.6118
_exptl_absorpt_correction_T_min  0.4637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.572
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+73.4015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                8578
_reflns_number_total             12659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101147x_si_001_4.cif
_cod_data_source_block           eh1
_cod_database_code               4316539