Tantalum Complexes Supported by Asymmetric [ONO] Ligands. The Role of Weakly Coordinating Anions on Their Reactivity
Fandos, Rosa; Otero, Antonio; Rodríguez, Ana M.; Suizo, Sara; Organometallics 31 (2012) 1849–; doi:10.1021/om201199p

data_4076421
_publ_section_title
;
 Tantalum Complexes Supported by Asymmetric [ONO] Ligands. The Role of
 Weakly Coordinating Anions on Their Reactivity
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1849
_journal_paper_doi               10.1021/om201199p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H30 N O3 Ta'
_chemical_formula_sum            'C26 H30 N O3 Ta'
_chemical_formula_weight         585.46
_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                 101.511(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.043(8)
_cell_length_b                   10.885(9)
_cell_length_c                   21.822(19)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.767
_cell_measurement_theta_min      2.318
_cell_volume                     2803(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19086
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.944
_exptl_absorpt_correction_T_max  0.5212
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                4084
_reflns_number_total             5902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201199p_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4076421