Titanium complexes based on chiral enantiopure dialkanolamines: synthesis, structures and catalytic activity
Zaitsev, Kirill V.; Bermeshev, Maxim V.; Samsonov, Alexey A.; Oprunenko, Juri F.; Churakov, Andrei V.; Howard, Judith A. L.; Karlov, Sergey S.; Zaitseva, Galina S.; New Journal of Chemistry 32 (2008) 1415–; doi:10.1039/b714739b

data_7051818
_publ_section_title
;
 Titanium complexes based on chiral enantiopure dialkanolamines:
 synthesis, structures and catalytic activity
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1415
_journal_paper_doi               10.1039/b714739b
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C32 H50 N2 O4 Ti'
_chemical_formula_sum            'C32 H50 N2 O4 Ti'
_chemical_formula_weight         574.64
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   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                   8.6073(4)
_cell_length_b                   18.8704(9)
_cell_length_c                   19.0174(9)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.398
_cell_volume                     3088.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19614
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0333P)^2^+0.1331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                5068
_reflns_number_total             6735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b714739b.txt
_cod_data_source_block           mI
_cod_database_code               7051818