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_4350151
_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            'C54 H87 N O4 Zr'
_chemical_formula_weight         905.47
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_cell_setting           tetragonal
_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                   14.5900(4)
_cell_length_b                   14.5900(4)
_cell_length_c                   25.4060(7)
_cell_measurement_temperature    110(2)
_cell_volume                     5408.1(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    0.1043
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.244
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1960
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.212
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1458P)^2^+7.8212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                6793
_reflns_number_total             8708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052120jsi20051212_023903.cif
_cod_data_source_block           mk122
_cod_database_code               4350151