Trichlorido{2-[2-(η^5^-cyclopentadienyl)-2-methylpropyl]-1-trimethylsilyl-1<i>H</i>-imidazole-κ<i>N</i>^3^}titanium(IV) tetrahydrofuran hemisolvate
Ge, Fang; Nie, Wanli; Borzov, Maxim V.; Churakov, Andrei V.; Acta Crystallographica Section E 66 (2010) m546–m547; doi:10.1107/S1600536810013772

data_2225933
_publ_section_title
;
 Trichlorido{2-[2-(\h^5^-cyclopentadienyl)-2-methylpropyl]-1-trimethylsilyl-1<i>H</i>-imidazole-\k<i>N</i>^3^}titanium(IV)
 tetrahydrofuran hemisolvate
;
_journal_coeditor_code           NC2182
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m546
_journal_page_last               m547
_journal_paper_doi               10.1107/S1600536810013772
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ti (C15 H23 N2 Si) Cl3], 0.5C4 H8 O'
_chemical_formula_moiety         'C15 H23 Cl3 N2 Si Ti, 0.5(C4 H8 O)'
_chemical_formula_sum            'C17 H27 Cl3 N2 O0.5 Si Ti'
_chemical_formula_weight         449.75
_chemical_name_systematic
;
Trichlorido{2-[2-(\h^5^-cyclopentadienyl)-2-methylpropyl]-1-trimethylsilyl-
1<i>H</i>-imidazole-\k<i>N</i>^3^}titanium(IV) tetrahydrofuran hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8033(9)
_cell_length_b                   11.8201(11)
_cell_length_c                   21.481(2)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.58
_cell_volume                     2205.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et
al.</i>,
2009)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et
al.</i>,
2009) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2812
_reflns_number_total             3869
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H27 Cl3 N2 O0.50 Si Ti'
_cod_database_code               2225933
_cod_database_fobs_code          2225933