[1-Dimethylsilyl-2-phenyl-3-(η^5^-tetramethylcyclopentadienyl)prop-1-en-1-yl-κ<i>C</i>^1^](η^5^-pentamethylcyclopentadienyl)titanium(III)
Lamač, Martin; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe; Acta Crystallographica Section E 65 (2009) m1481–; doi:10.1107/S1600536809044845

data_2223989
_publ_section_title
'[1-Dimethylsilyl-2-phenyl-3-(\h^5^-tetramethylcyclopentadienyl)prop-1-en-1-yl-\k<i>C</i>^1^](\h^5^-pentamethylcyclopentadienyl)titanium(III)'
_journal_coeditor_code           RK2178
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1481
_journal_paper_doi               10.1107/S1600536809044845
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ti (C10 H15) (C20 H26 Si)]'
_chemical_formula_moiety         'C30 H41 Si Ti'
_chemical_formula_sum            'C30 H41 Si Ti'
_chemical_formula_weight         477.59
_chemical_name_systematic
;[1-Dimethylsilyl-2-phenyl-3-(\h^5^-tetramethylcyclopentadienyl)prop-1-en-1-yl-
\k<i>C</i>^1^](\h^5^-pentamethylcyclopentadienyl)titanium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4143(3)
_cell_length_b                   11.6194(3)
_cell_length_c                   28.0315(5)
_cell_measurement_reflns_used    7992
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.85
_cell_volume                     5327.10(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73260
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                6527
_reflns_number_total             11296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2178.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223989
_cod_database_fobs_code          2223989