Dinuclear Dicyclopentadienyl Titanium Complexes with Bridging Cyclopentadienylsiloxo Ligands
Postigo, Lorena; Bellarosa, Luca; Sánchez-Nieves, Javier; Royo, Pascual; Lledós, Agustí; Mosquera, Marta E. G.; Organometallics 29 (2010) 642–; doi:10.1021/om900938m

data_4067412
_publ_section_title
;
 Dinuclear Dicyclopentadienyl Titanium Complexes with Bridging
 Cyclopentadienylsiloxo Ligands
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              642
_journal_paper_doi               10.1021/om900938m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C30 H40 Cl2 O3 Si2 Ti2'
_chemical_formula_sum            'C30 H40 Cl2 O3 Si2 Ti2'
_chemical_formula_weight         671.50
_chemical_name_systematic
;
 ?
;
_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'
_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                 101.59(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.537(8)
_cell_length_b                   15.206(8)
_cell_length_c                   16.338(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      3.02
_cell_volume                     3051(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1449
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25126
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.216
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.040(3)
_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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2561
_reflns_number_gt                4262
_reflns_number_total             6987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900938m_si_002.cif
_cod_data_source_block           mono
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4067412