Novel zwitterionic complexes of Ti(IV) via reaction of Lewis acids M(C6F5)3 (M = B, Al) with a titanium diene complex (η5-C5Me4SiMe2NtBu)Ti(1,3-pentadiene)
Cowley, Alan H.; Hair, Gregory S.; McBurnett, Brian G.; Jones, Richard A.; Chemical Communications  (1999) 437–; doi:10.1039/a809438a

data_7110433
_publ_section_title
;
 Novel zwitterionic complexes of Ti(IV) via reaction of Lewis acids
 M(C6F5)3 (M = B, Al) with a titanium diene complex
 (\h5-C5Me4SiMe2NtBu)Ti(1,3-pentadiene)
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              437
_journal_paper_doi               10.1039/a809438a
_journal_year                    1999
_chemical_formula_sum            'C45 H43 Al F15 N Si Ti'
_chemical_formula_weight         985.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.879(3)
_cell_length_b                   38.665(6)
_cell_length_c                   11.069(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4448.0(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12132
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.336
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2016
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0007(3)
_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_all   1.046
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         10199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+3.3726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1365
_refine_ls_wR_factor_obs         0.1116
_reflns_number_observed          6604
_reflns_number_total             10205
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809438asup1.cif
_cod_data_source_block           greg21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+3.3726P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+3.3726P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4448.0(14)
_cod_database_code               7110433