Effect of the Trimethylsilyl Substituent on the Reactivity of Permethyltitanocene
Pinkas, Jiří; Lukešová, Lenka; Gyepes, Róbert; Císařová, Ivana; Lönnecke, Peter; Kubišta, Jiří; Horáček, Michal; Mach, Karel; Organometallics 26 (2007) 3100–; doi:10.1021/om070159l

data_4073190
_publ_section_title
;
 Effect of the Trimethylsilyl Substituent on the Reactivity of
 Permethyltitanocene
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3100
_journal_paper_doi               10.1021/om070159l
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C25 H45 Si2 Ti'
_chemical_formula_weight         449.69
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-21T19:01:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.941(14)
_cell_angle_beta                 91.303(12)
_cell_angle_gamma                114.724(13)
_cell_formula_units_Z            2
_cell_length_a                   8.5124(10)
_cell_length_b                   9.0457(15)
_cell_length_c                   19.055(3)
_cell_measurement_reflns_used    27136
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.8723
_cell_measurement_theta_min      2.7729
_cell_volume                     1322.0(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'ccd Xcalibur S'
_diffrn_measurement_method       '\w- amd \f-scans'
_diffrn_orient_matrix_UB_11      -0.0847002684
_diffrn_orient_matrix_UB_12      -0.0583903288
_diffrn_orient_matrix_UB_13      -0.0125272209
_diffrn_orient_matrix_UB_21      -0.0360787981
_diffrn_orient_matrix_UB_22      0.0434126797
_diffrn_orient_matrix_UB_23      0.02240076
_diffrn_orient_matrix_UB_31      0.0001465451
_diffrn_orient_matrix_UB_32      0.0476935637
_diffrn_orient_matrix_UB_33      -0.0273095435
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41386
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.39579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.5827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                6959
_reflns_number_total             7993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070159l-file005.cif
_cod_data_source_block           compound_5
_cod_database_code               4073190