Insertion Reactions in Ta‒H and Ta‒Me Bonds in Complexes Containing Tridentate κ3O,S,O-Type Ligands
Fernández-Gallardo, Jacob; Bajo, Ángel; Fandos, Rosa; Otero, Antonio; Rodr\?íguez, Ana; Ruiz, María José; Organometallics 32 (2013) 1752–; doi:10.1021/om3011728

data_4080392
_publ_section_title
;
 Insertion Reactions in Ta--H and Ta--Me Bonds in Complexes Containing
 Tridentate \k3O,S,O-Type Ligands
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1752
_journal_paper_doi               10.1021/om3011728
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C14 H23 Cl2 O2 S Ta'
_chemical_formula_sum            'C14 H23 Cl2 O2 S Ta'
_chemical_formula_weight         507.24
_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                 102.2910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.021(2)
_cell_length_b                   8.5304(7)
_cell_length_c                   13.8195(11)
_cell_measurement_reflns_used    4501
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.246
_cell_measurement_theta_min      2.786
_cell_volume                     3342.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.00220(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4507
_reflns_number_total             5768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3011728_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        3342.7(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4080392