Nickel(II), Palladium(II), and Platinum(II) η3-Allyl Complexes Bearing a Bidentate Titanium(IV) Phosphinoamide Ligand: A Ti←M2Dative Bond Enhances the Electrophilicity of the π-Allyl Moiety
Tsutsumi, Hironori; Sunada, Yusuke; Shiota, Yoshihito; Yoshizawa, Kazunari; Nagashima, Hideo; Organometallics 28 (2009) 1988–; doi:10.1021/om8011085

data_4068805
_publ_section_title
;
 Nickel(II), Palladium(II), and Platinum(II) \h3-Allyl Complexes Bearing a
 Bidentate Titanium(IV) Phosphinoamide Ligand: A Ti\\leftarrow M2Dative
 Bond Enhances the Electrophilicity of the \p-Allyl Moiety
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1988
_journal_paper_doi               10.1021/om8011085
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H47 Cl4 F3 N2 O3 P2 Pd S Ti '
_chemical_formula_sum            'C38 H47 Cl4 F3 N2 O3 P2 Pd S Ti'
_chemical_formula_weight         1026.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.6701(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1976(13)
_cell_length_b                   18.604(2)
_cell_length_c                   21.654(2)
_cell_measurement_reflns_used    14038
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4417.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35525
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.37
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9835
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0064Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                8426
_reflns_number_total             9835
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om8011085_si_003.cif
_cod_data_source_block           '_Cl2Ti(N-P)2Pd(methallyl)('
_cod_original_cell_volume        4417.6(8)
_cod_original_formula_sum        'C38 H47 Cl4 F3 N2 O3 P2 Pd S Ti '
_cod_database_code               4068805