Tantalum Complexes Containing a Tridentate [NSN]-Type Ligand: Unusual Reactivity of a Dihydride Complex with an Isocyanide to Give an Azatantallaziridine Moiety
Fandos, Rosa; Fernández-Gallardo, Jacob; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Organometallics 30 (2011) 1551–; doi:10.1021/om101086c

data_4064022
_publ_section_title
;
 Tantalum Complexes Containing a Tridentate [NSN]-Type Ligand: Unusual
 Reactivity of a Dihydride Complex with an Isocyanide to Give an
 Azatantallaziridine Moiety
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1551
_journal_paper_doi               10.1021/om101086c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C22 H27 N2 S Ta'
_chemical_formula_sum            'C22 H27 N2 S Ta'
_chemical_formula_weight         532.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           170
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.864(2)
_cell_length_b                   17.864(2)
_cell_length_c                   12.4920(18)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15.261
_cell_measurement_theta_min      2.279
_cell_volume                     3452.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19026
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.873
_exptl_absorpt_correction_T_max  0.4136
_exptl_absorpt_correction_T_min  0.2962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.029(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2357
_reflns_number_total             3510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101086c_si_001.cif
_cod_data_source_block           4
_cod_original_cell_volume        3452.6(7)
_cod_original_sg_symbol_H-M      P65
_cod_database_code               4064022