Reactivity of boranes with a titanium(IV) amine tris(phenolate) alkoxide complex; formation of a Ti(IV) tetrahydroborate complex, a Ti(III) dimer and a Ti(IV) hydroxide Lewis acid adduct.
Johnson, Andrew L.; Davidson, Matthew G.; Mahon, Mary F.; Dalton transactions (Cambridge, England : 2003)  (2007) 5405–5411; doi:10.1039/b708378e

data_7006038
_publ_section_title
;
 Reactivity of boranes with a titanium(IV) amine tris(phenolate)
 alkoxide complex; formation of a Ti(IV) tetrahydroborate complex, a
 Ti(III) dimer and a Ti(IV) hydroxide Lewis acid adduct.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5405
_journal_page_last               5411
_journal_paper_doi               10.1039/b708378e
_journal_year                    2007
_chemical_formula_sum            'C75 H83 N2 O6 Ti2'
_chemical_formula_weight         1204.23
_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                66.7420(10)
_cell_angle_beta                 70.8950(10)
_cell_angle_gamma                80.5040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1340(2)
_cell_length_b                   13.3940(2)
_cell_length_c                   13.7670(3)
_cell_measurement_reflns_used    30318
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      3.76
_cell_volume                     1620.87(6)
_computing_data_reduction
'Denzo and Scalepack (otwinowski&Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30318
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             639
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.7596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5402
_reflns_number_total             7110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708378e.txt
_cod_data_source_block           Compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1620.87(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006038