Synthesis of amine-bridged bis(phenolate) rare-earth metal aryloxides and their catalytic performances for the ring-opening polymerization of L-lactic acid O-carboxyanhydride and L-lactide
Ouyang, Hao; Nie, Kun; Yuan, Dan; Yao, Yingming; Dalton Trans.  (2017) –; doi:10.1039/C7DT03001K

data_7044563
_publ_section_title
;
 Synthesis of amine-bridged bis(phenolate) rare-earth metal aryloxides and
 their catalytic performances for the ring-opening polymerization of
 L-lactic acid O-carboxyanhydride and L-lactide
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03001K
_journal_year                    2017
_chemical_formula_moiety         '2(C84 H120 N2 O8 Y2), 3(C4 H8 O)'
_chemical_formula_sum            'C180 H264 N4 O19 Y4'
_chemical_formula_weight         3143.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-03 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                75.610(15)
_cell_angle_beta                 70.403(14)
_cell_angle_gamma                66.585(13)
_cell_formula_units_Z            1
_cell_length_a                   15.5796(11)
_cell_length_b                   18.2982(14)
_cell_length_c                   18.7574(18)
_cell_measurement_reflns_used    20214
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     4581.5(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'SHELXTL Ver. 6.10, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.10, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40070
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.045
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.6942
_exptl_absorpt_correction_T_min  0.4199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         18548
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.3046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11014
_reflns_number_total             18548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03001k2.cif
_cod_data_source_block           complex5
_cod_database_code               7044563
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.694
_shelx_res_checksum              38813