[η^5^-1,3-Bis(trimethylsilyl)cyclopentadienyl]dichlorido[η^5^-(trimethylsilyl)cyclopentadienyl]titanium(IV)
Perdih, Franc; Acta Crystallographica Section E 67 (2011) m1693–; doi:10.1107/S1600536811046228

data_2232663
_publ_section_title
;
 [\h^5^-1,3-Bis(trimethylsilyl)cyclopentadienyl]dichlorido[\h^5^-(trimethylsilyl)cyclopentadienyl]titanium(IV)
;
_journal_coeditor_code           FJ2469
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1693
_journal_paper_doi               10.1107/S1600536811046228
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti (C8 H13 Si) (C11 H21 Si2) Cl2]'
_chemical_formula_moiety         'C19 H34 Cl2 Si3 Ti'
_chemical_formula_sum            'C19 H34 Cl2 Si3 Ti'
_chemical_formula_weight         465.53
_chemical_name_common
;
1,1',3-tris(trimethylsilyl)titanocene dichloride
;
_chemical_name_systematic
;
[\h^5^-1,3-Bis(trimethylsilyl)cyclopentadienyl]dichlorido[\h^5^-
(trimethylsilyl)cyclopentadienyl]titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.2380(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2588(2)
_cell_length_b                   18.6417(4)
_cell_length_c                   13.3061(2)
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2455.21(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10555
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.6583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4437
_reflns_number_total             5586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2469.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232663
_cod_database_fobs_code          2232663