Mononucleating bis(beta-diketonate) ligands and their titanium(IV) complexes.
Ugrinova, Vesela; Noll, Bruce C.; Brown, Seth N.; Inorganic chemistry 45 (2006) 10309–10320; doi:10.1021/ic061201s

data_4350559
_publ_section_title
;
 Mononucleating bis(beta-diketonate) ligands and their titanium(IV)
 complexes.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10309
_journal_page_last               10320
_journal_paper_doi               10.1021/ic061201s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C52 H66 O6 Ti, C4 H10 O'
_chemical_formula_sum            'C56 H76 O7 Ti'
_chemical_formula_weight         909.07
_chemical_name_common
'(tBu2Bob)titanium(IV) bis(2,6-diisopropylphenoxide) diethyl etherate'
_chemical_name_systematic
; 
 (2,2'-Biphenylbis(4-t-butyl-2,4-butanedionato))titanium(IV) bis
(2,6-diisopropylphenoxide) diethyl etherate
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   'difmap or geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1602(8)
_cell_length_b                   24.5344(15)
_cell_length_c                   16.4754(11)
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.66
_cell_volume                     4915.3(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex 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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97919
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.8978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

 Sheldrick, G. M. (2004) SADABS, University of G&#x009A;ttingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_recrystallization_method
;
 Crystals were grown in diethyl ether at -40 deg C.
;
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+4.0402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                5380
_reflns_number_total             6400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061201ssi20060630_125519.cif
_cod_data_source_block           boboar
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4350559