M−Cl/Si−Cl Preferential Reactivity in Chlorosilyl-Substituted Cyclopentadienyl Early Transition Metal Complexes in Reactions with Amines: Key to Understanding the Nature of the Final Product
Paniagua, Cristina; Mosquera, Marta E. G.; Jacobsen, Heiko; Jiménez, Gerardo; Cuenca, Tomás; Organometallics 28 (2009) 6975–; doi:10.1021/om9008026

data_4070436
_publ_section_title
;
 M&#x2212;Cl/Si&#x2212;Cl Preferential Reactivity in
 Chlorosilyl-Substituted Cyclopentadienyl Early Transition Metal Complexes
 in Reactions with Amines: Key to Understanding the Nature of the Final
 Product
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6975
_journal_paper_doi               10.1021/om9008026
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C14 H26 Cl2 N2 Si1 Ti1'
_chemical_formula_sum            'C14 H26 Cl2 N2 Si Ti'
_chemical_formula_weight         369.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.26(3)
_cell_angle_beta                 87.66(4)
_cell_angle_gamma                62.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.552(3)
_cell_length_b                   9.050(5)
_cell_length_c                   13.769(6)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.156
_cell_measurement_theta_min      4.39
_cell_volume                     914.0(8)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.26(2)
_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   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                1894
_reflns_number_total             2946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9008026_si_001.cif
_cod_data_source_block           2b
_cod_database_code               4070436