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_4068804
_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         'C45.75 H56 Cl2 F3 N2 Ni O3 P2 S Ti '
_chemical_formula_sum            'C45.75 H56 Cl2 F3 N2 Ni O3 P2 S Ti'
_chemical_formula_weight         1010.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.066(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.222(7)
_cell_length_b                   15.556(5)
_cell_length_c                   15.826(5)
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4868(3)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.098
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38930
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2102.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.46
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8528
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0035Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                4558
_reflns_number_total             10897
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om8011085_si_002.cif
_cod_data_source_block           '_Cl2Ti(N-P)2Ni(methallyl)'
_cod_original_cell_volume        4869(3)
_cod_original_formula_sum        'C45.75 H56 Cl2 F3 N2 Ni O3 P2 S Ti '
_cod_database_code               4068804