Synthesis, solid state and DFT structure and olefin polymerization capability of a unique base-free dimeric methyl titanium dication
Ijpeij, Edwin G.; Coussens, Betty; Zuideveld, Martin A.; van Doremaele, Gerard H. J.; Mountford, Philip; Lutz, Martin; Spek, Anthony L.; Chemical Communications 46 (2010) 3339–3341; doi:10.1039/b925781k

data_7105495
_publ_section_title
;
 Synthesis, solid state and DFT structure and olefin polymerization
 capability of a unique base-free dimeric methyl titanium dication
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3339
_journal_page_last               3341
_journal_paper_doi               10.1039/b925781k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C48 H70 F4 N4 Ti2, 2(C24 B F20)'
_chemical_formula_sum            'C96 H70 B2 F44 N4 Ti2'
_chemical_formula_weight         2232.98
_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_creation_method           SHELXL-97
_cell_angle_alpha                105.738(1)
_cell_angle_beta                 105.857(2)
_cell_angle_gamma                96.491(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1212(4)
_cell_length_b                   13.2408(3)
_cell_length_c                   18.5640(3)
_cell_measurement_reflns_used    39432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.63
_cell_volume                     2924.54(13)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Pixel15, Sadabs, SQUEEZE'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53377
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                11363
_reflns_number_total             12979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b925781k.txt
_cod_data_source_block           Compound_3_[BF20]2
_cod_original_cell_volume        2924.53(13)
_cod_database_code               7105495