Synthesis and reactions of hydroxobis(eta5-pentamethylcyclopenta-dienyl)(trifluoroethenyl)titanium(IV).
Kickbusch, Rainer; Lentz, Dieter; Chemical communications (Cambridge, England) 46 (2010) 2118–2120; doi:10.1039/b925655e

data_7105339
_publ_section_title
;
 Synthesis and reactions of
 hydroxobis(eta5-pentamethylcyclopenta-dienyl)(trifluoroethenyl)titanium(IV).
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2118
_journal_page_last               2120
_journal_paper_doi               10.1039/b925655e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C24 H34 Cl F3 Ti'
_chemical_formula_weight         462.86
_chemical_name_common
;Chloro-bis(ethyltetramethylcyclopentadienyl)(trifluoro-
ethenyl)titanium(IV)
;
_chemical_name_systematic
;
Chloro-bis(ethyltetramethylcyclopentadienyl)(trifluoro-
ethenyl)titanium(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                77.122(4)
_cell_angle_beta                 82.512(4)
_cell_angle_gamma                74.816(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4533(17)
_cell_length_b                   9.1295(18)
_cell_length_c                   15.551(3)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.35
_cell_volume                     1125.8(4)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'BRUKER-AXS SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14011
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelett
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.061
_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     272
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                5453
_reflns_number_total             6657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925655e.txt
_cod_data_source_block           rk6m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105339