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_4064021
_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 H25 Cl2 N2 S Ta'
_chemical_formula_sum            'C22 H25 Cl2 N2 S Ta'
_chemical_formula_weight         601.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.218(7)
_cell_length_b                   15.612(8)
_cell_length_c                   19.372(10)
_cell_measurement_reflns_used    958
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      19.211
_cell_measurement_theta_min      2.204
_cell_volume                     4300(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.469
_exptl_absorpt_correction_T_max  0.5598
_exptl_absorpt_correction_T_min  0.3792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.272
_refine_diff_density_min         -3.192
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2068
_reflns_number_total             3771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101086c_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4064021