Optically active bis(β-diketonate) complexes of titanium.
Kongprakaiwoot, Natcharee; Armstrong, Jack B.; Noll, Bruce C.; Brown, Seth N.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10105–10115; doi:10.1039/c0dt00828a

data_7026880
_publ_section_title
;
 Optically active bis(\b-diketonate) complexes of titanium.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10105
_journal_page_last               10115
_journal_paper_doi               10.1039/c0dt00828a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C36 H28 F6 O10 S2 Ti, 2 (C D Cl3)'
_chemical_formula_sum            'C38 H28 Cl6 D2 F6 O10 S2 Ti'
_chemical_formula_weight         1087.34
_chemical_name_common            '(Tol2Bob)Ti(OTf)2 . 2 CDCl3'
_chemical_name_systematic
;
(2,2'-Biphenyl-bis(4-p-tolyl-2,4-butanedionato))-
bis(trifluoromethanesulfonato)titanium(IV) dideuterochloroform
solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.997(2)
_cell_angle_beta                 71.233(3)
_cell_angle_gamma                78.832(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1948(5)
_cell_length_b                   14.8069(7)
_cell_length_c                   16.0008(8)
_cell_measurement_reflns_used    7920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.81
_cell_volume                     2233.95(19)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'Bruker X8-ApexII CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93398
_diffrn_reflns_theta_full        31.65
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc.
Madison, WI USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method
;
Spontaneous crystallization from reaction of (Tol2Bob)Ti(BINOL)
with HOTf in CDCl3 solution
;
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.305
_refine_diff_density_min         -.969
_refine_diff_density_rms         .073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0494P)^2^+1.8598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                11437
_reflns_number_total             14774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00828a.txt
_cod_data_source_block           bistrif
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2233.95(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38 H28 D2 Cl6 F6 O10 S2 Ti'
_cod_database_code               7026880