Synthesis and characterization of rare-earth metal complexes supported by a new pentadentate Schiff base and their application in heteroselective polymerization of rac-lactide
Cui, Yu; Gu, Weikai; Wang, Yaorong; Zhao, Bei; Yao, Yingming; Shen, Qi; Catal. Sci. Technol. 5 (2015) 3302–; doi:10.1039/C5CY00322A

data_1519365
_publ_section_title
;
 Synthesis and characterization of rare-earth metal complexes supported by
 a new pentadentate Schiff base and their application in heteroselective
 polymerization of rac-lactide
;
_journal_issue                   6
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3302
_journal_paper_doi               10.1039/C5CY00322A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C48 H68 N3 O3 Si2 Yb, C4H8O'
_chemical_formula_sum            'C52 H76 N3 O4 Si2 Yb'
_chemical_formula_weight         1036.38
_chemical_name_systematic        'complex 6'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc149j32
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.715(10)
_cell_length_b                   14.656(8)
_cell_length_c                   20.41(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.0
_cell_volume                     5245(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25045
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.5214
_exptl_absorpt_correction_T_min  0.2561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+4.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                8184
_reflns_number_total             9748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy00322a2.cif
_cod_data_source_block           s140509d
_cod_depositor_comments
'Adding full bibliography for 1519361--1519366.cif.'
_cod_original_cell_volume        5247(7)
_cod_database_code               1519365