[Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6- tri-<i>tert</i>-butylphenolato)titanium toluene solvate
Michiue, Kenji; Steele, Ian M.; Jordan, Richard F.; Acta Crystallographica, Section E 62 (2006) m2455–m2456; doi:10.1107/S1600536806034878

data_2210699
_publ_section_title
;
[Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6-
tri-<i>tert</i>-butylphenolato)titanium toluene solvate
;
_journal_coeditor_code           LH2167
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2455
_journal_page_last               m2456
_journal_paper_doi               10.1107/S1600536806034878
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ti (C18 H29 O) Cl2 (C36 H40 B N6)], C7 H8'
_chemical_formula_moiety         'C54 H69 B Cl2 N6 O Ti, C7 H8'
_chemical_formula_sum            'C61 H77 B Cl2 N6 O Ti'
_chemical_formula_weight         1039.90
_chemical_name_systematic
;
[Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6-
tri-tert-butylphenolato)titanium toluene solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           SHELXTL
_cell_angle_alpha                74.082(3)
_cell_angle_beta                 88.828(3)
_cell_angle_gamma                71.303(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9124(15)
_cell_length_b                   13.656(2)
_cell_length_c                   23.488(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.31
_cell_volume                     2888.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SADABS (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21142
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                6885
_reflns_number_total             10192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2167.cif
_cod_database_code               2210699