Influence of Hydrogen Bonds on the Stability of Some Cationic Monoaminocarbene Tantalum Complexes Containing Tridentate Bis(phenolato) [OSO]-Type Ligands
Fandos, Rosa; Fernández-Gallardo, Jacob; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Organometallics 29 (2010) 5834–; doi:10.1021/om100541g

data_4066603
_publ_section_title
;
 Influence of Hydrogen Bonds on the Stability of Some Cationic
 Monoaminocarbene Tantalum Complexes Containing Tridentate Bis(phenolato)
 [OSO]-Type Ligands
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5834
_journal_paper_doi               10.1021/om100541g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
'C32 H33 Cl4 N O3 S Ta, 0.5(C2 F6 O6 S2), 0.5(C7 H8), 0.5(C7 H8)'
_chemical_formula_sum            'C40 H41 Cl4 F3 N O6 S2 Ta'
_chemical_formula_weight         1075.61
_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                   27.569(3)
_cell_length_b                   18.834(2)
_cell_length_c                   17.903(2)
_cell_measurement_reflns_used    1073
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      13.415
_cell_measurement_theta_min      2.155
_cell_volume                     9295.9(18)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1211
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.7172
_exptl_absorpt_correction_T_min  0.5715
_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       rhomboid
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2261
_reflns_number_gt                3890
_reflns_number_total             8184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100541g_si_001.cif
_cod_data_source_block           4
_cod_original_cell_volume        9296.1(18)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4066603