Chiral N2O2 Schiff-base complexes of titanium with a biaryl backbone: highly diastereoselective migratory insertion of alkyl at imine
Woodman, Paul R.; Alcock, Nathaniel W.; Munslow, Ian J.; Sanders, Christopher J.; Scott, Peter; Journal of the Chemical Society, Dalton Transactions  (2000) 3340–; doi:10.1039/b004865h

data_7009970
_publ_section_title
;
 Chiral N2O2 Schiff-base complexes of titanium with a biaryl backbone:
 highly diastereoselective migratory insertion of alkyl at imine
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3340
_journal_paper_doi               10.1039/b004865h
_journal_year                    2000
_chemical_formula_sum            'C58 H68 N2 O2 Ti'
_chemical_formula_weight         873.04
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7558(10)
_cell_length_b                   10.2159(5)
_cell_length_c                   26.3957(13)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.50
_cell_volume                     5251.3(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'siemens xscans'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'siemens smart diffractometer'
_diffrn_measurement_method       '\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  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20157
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.927989
_exptl_absorpt_correction_T_min  0.639356
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+3.1181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2960
_reflns_number_gt                3831
_reflns_number_total             6819
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            b004865h.txt
_cod_data_source_block           pwn
_cod_depositor_comments
;
 Changing the capitalization of _atom_type_symbol data item
 values and updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-05
;
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_original_formula_sum        'c58 h68 n2 o2 ti'
_cod_database_code               7009970