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_1519362
_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         'C57 H73 N2 O4 Yb, C4H8O, 0.5(C7H8)'
_chemical_formula_sum            'C64.5 H85 N2 O5 Yb'
_chemical_formula_weight         1141.39
_chemical_name_systematic        'complex 2'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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/cc149j0z
_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                 103.0929(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1060(3)
_cell_length_b                   19.8031(4)
_cell_length_c                   24.2374(5)
_cell_measurement_reflns_used    12844
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.8670
_cell_measurement_theta_min      3.4730
_cell_volume                     6127.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40384
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         12514
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+10.0041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                10276
_reflns_number_total             12514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy00322a2.cif
_cod_data_source_block           g140228a
_cod_depositor_comments
'Adding full bibliography for 1519361--1519366.cif.'
_cod_original_formula_sum        'C64.50 H85 N2 O5 Yb'
_cod_database_code               1519362