Synthesis and Characterization of Yttrium and Ytterbium Complexes Supported by Salen Ligands and Their Catalytic Properties forrac-Lactide Polymerization
Gu, Weikai; Xu, Pengfei; Wang, Yaorong; Yao, Yingming; Yuan, Dan; Shen, Qi; Organometallics 34 (2015) 2907–; doi:10.1021/acs.organomet.5b00223

data_1520488
_publ_section_title
;
 Synthesis and Characterization of Yttrium and Ytterbium Complexes
 Supported by Salen Ligands and Their Catalytic Properties forrac-Lactide
 Polymerization
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2907
_journal_paper_doi               10.1021/acs.organomet.5b00223
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C50 H75 N2 O3 Y'
_chemical_formula_weight         841.03
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.476(3)
_cell_angle_beta                 76.593(3)
_cell_angle_gamma                74.104(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5853(4)
_cell_length_b                   12.7151(5)
_cell_length_c                   19.2574(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2420.77(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23766
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.244
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.4974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                7692
_reflns_number_total             9886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00223_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 1520484--1520490.cif.'
_cod_original_cell_volume        2420.77(16)
_cod_database_code               1520488