Trichlorido-1κ^2^<i>Cl</i>,2κ<i>Cl</i>-(2,6-dimethylphenolato-2κ<i>O</i>)-μ-oxido-bis{1,2(η^5^)-2,3,4,5-tetramethyl-1-[4-(trimethylsilyl)phenyl]cyclopentadienyl}dititanium(IV)
Luo, Xuyang; Wu, Qiaolin; Mu, Ying; Acta Crystallographica Section E 67 (2011) m1355–; doi:10.1107/S1600536811035306

data_2232026
_publ_section_related_literature
;
For background to titanocene complexes, see: Bochmann (2010); Lee <i>et
al.</i>(2001); Wu <i>et al.</i> (2006).
For potential applications in olefin polymerization, see:
Blais <i>et al.</i> (1998);
Wilson <i>et al.</i> (2008).
For Ti---O---Ti angles in related structures, see:
Ciruelous <i>et al.</i> (1993);
Varkey <i>et al.</i> (2001).
For the preparation, see:
Wu <i>et al.</i> (2007, 2010).
;
_publ_section_title
;
 Trichlorido-1\k^2^<i>Cl</i>,2\k<i>Cl</i>-(2,6-dimethylphenolato-2\k<i>O</i>)-\m-oxido-bis{1,2(\h^5^)-2,3,4,5-tetramethyl-1-[4-(trimethylsilyl)phenyl]cyclopentadienyl}dititanium(IV)
;
_journal_coeditor_code           QM2025
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1355
_journal_paper_doi               10.1107/S1600536811035306
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti2 (C8 H9 O) (C18 H25 Si)2 Cl3 O]'
_chemical_formula_sum            'C44 H59 Cl3 O2 Si2 Ti2'
_chemical_formula_weight         878.24
_chemical_name_systematic
;
Trichlorido-1\k^2^<i>Cl</i>,2\k<i>Cl</i>-(2,6-dimethylphenolato-2\k<i>O</i>)-
\m-oxido-bis{1,2(\h^5^)-2,3,4,5-tetramethyl-1-[4-
(trimethylsilyl)phenyl]cyclopentadienyl}dititanium(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.19(3)
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                108.96(3)
_cell_formula_units_Z            2
_cell_length_a                   11.405(2)
_cell_length_b                   12.949(3)
_cell_length_c                   18.132(4)
_cell_measurement_reflns_used    15652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2344.1(12)
_computing_cell_refinement       'XSCANS (Bruker, 1998)'
_computing_data_collection       'XSCANS (Bruker, 1998)'
_computing_data_reduction        'XSCANS (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22084
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10372
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.0969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                6422
_reflns_number_total             10372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2025.cif
_cod_data_source_block           global
_cod_original_cell_volume        2344.2(8)
_cod_database_code               2232026