Cationic Cyclopentadienyl Phenylenediamido Titanium Species Generated by Reaction of TiCpR[1,2-C6H4(NCH2t-Bu)2]R (CpR= η5-C5H5, η5-C5Me5; R = CH3, CH2Ph) with B(C6F5)3. X-ray Molecular Structure of Ti(η5-C5Me5)[1,2-C6H4(NCH2t-Bu)2][μ-MeB(C6F5)3]†
Tabernero, Vanessa; Maestre, M. Carmen; Jiménez, Gerardo; Cuenca, Tomás; Ramírez de Arellano, Carmen; Organometallics 25 (2006) 1723–; doi:10.1021/om051088y

data_4075014
_publ_section_title
;
 Cationic Cyclopentadienyl Phenylenediamido Titanium Species Generated by
 Reaction of TiCpR[1,2-C6H4(NCH2t-Bu)2]R (CpR= \h5-C5H5, \h5-C5Me5; R =
 CH3, CH2Ph) with B(C6F5)3. X-ray Molecular Structure of
 Ti(\h5-C5Me5)[1,2-C6H4(NCH2t-Bu)2][\m-MeB(C6F5)3]&#x2020;
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1723
_journal_paper_doi               10.1021/om051088y
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C45 H44 B F15 N2 Ti'
_chemical_formula_weight         956.53
_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                86.3560(10)
_cell_angle_beta                 75.3210(10)
_cell_angle_gamma                63.9580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1096(4)
_cell_length_b                   12.2344(4)
_cell_length_c                   17.8694(6)
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.928
_cell_measurement_theta_min      2.253
_cell_volume                     2107.80(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL v5.1 (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30724
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0590P)^2^+0.8224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                9420
_reflns_number_total             10308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051088ysi20051222_061950.cif
_cod_data_source_block           cptinps
_cod_original_cell_volume        2107.80(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075014