TiNR vs Ti−R′ Functional Group Selectivity in Titanium Imido Alkyl Cations from an Experimental Perspective
Bolton, Paul D.; Feliz, Marta; Cowley, Andrew R.; Clot, Eric; Mountford, Philip; Organometallics 27 (2008) 6096–; doi:10.1021/om800709f

data_4072257
_publ_section_title
;
 Ti&#xE5FB;NR vs Ti&#x2212;R&#x2032; Functional Group Selectivity in
 Titanium Imido Alkyl Cations from an Experimental Perspective
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6096
_journal_paper_doi               10.1021/om800709f
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C21 H47 N6 Ti1, C24 B F20'
_chemical_formula_sum            'C45 H47 B F20 N6 Ti'
_chemical_formula_weight         1110.58
_chemical_name_systematic
; 
[Ti(NtBu)(Me3[9]aneN3){MeC(NiPr)2}][BArF4]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 113.4938(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1070(2)
_cell_length_b                   13.2045(2)
_cell_length_c                   20.4267(3)
_cell_measurement_reflns_used    51919
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4726.40(11)
_computing_cell_refinement
; 
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
KappaCCD software 'Collect' (Nonius, 2000) 
;
_computing_data_reduction
; 
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al, 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al, 2001) 
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
; 
Nonius KappaCCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51919
_diffrn_reflns_theta_full        27.516
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         5.118
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' pink '
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2264.
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.019998
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.550 0.321 0.299 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0748
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0485
_reflns_limit_h_max              22
_reflns_limit_h_min              -24
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6238
_reflns_number_total             10759
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            om800709f_si_001.cif
_cod_data_source_block           compound_11-BArF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C45 H47 B F20 N6 Ti '
_cod_database_code               4072257