Titanium and zirconium complexes of dianionic and trianionic amine-phenolate-type ligands in catalysis of lactide polymerization.
Gendler, Shimrit; Segal, Sharon; Goldberg, Israel; Goldschmidt, Zeev; Kol, Moshe; Inorganic chemistry 45 (2006) 4783–4790; doi:10.1021/ic052120j

data_4350149
_publ_section_title
;
 Titanium and zirconium complexes of dianionic and trianionic
 amine-phenolate-type ligands in catalysis of lactide polymerization.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4783
_journal_page_last               4790
_journal_paper_doi               10.1021/ic052120j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C40 H68 N2 O4 Zr'
_chemical_formula_weight         732.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 96.5500(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6310(3)
_cell_length_b                   19.6250(6)
_cell_length_c                   16.5810(3)
_cell_measurement_temperature    110(2)
_cell_volume                     4083.33(17)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B. V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9778
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.308
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1576
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                6066
_reflns_number_total             9778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052120jsi20051212_023903.cif
_cod_data_source_block           mk126
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4350149