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_4316538
_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         'C76 H172 N2 O6 Si6 Ta2'
_chemical_formula_sum            'C76 H172 N2 O6 Si6 Ta2'
_chemical_formula_weight         1740.60
_chemical_name_systematic
; 
 ? 
;
_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                103.755(2)
_cell_angle_beta                 90.992(2)
_cell_angle_gamma                110.627(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7517(6)
_cell_length_b                   17.5127(9)
_cell_length_c                   23.2899(11)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4698.7(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57689
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         3.824
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         17150
_refine_ls_number_restraints     1098
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+15.5864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                11852
_reflns_number_total             17150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101147x_si_001_3.cif
_cod_data_source_block           eh8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316538