Highly active rare-earth metal catalysts for heteroselective ring-opening polymerization of racemic lactide.
Pan, Yu; Li, Wenqiang; Wei, Ning-Ning; So, Yat-Ming; Lai, Xiaoling; Li, Yang; Jiang, Kang; He, Gaohong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9079–9088; doi:10.1039/c9dt00541b

data_7049763
_publ_section_title
;
 Highly active rare-earth metal catalysts for heteroselective ring-opening
 polymerization of racemic lactide.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9079
_journal_page_last               9088
_journal_paper_doi               10.1039/c9dt00541b
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration S
_chemical_formula_sum            'C30 H49 N2 O2 Sc Si2'
_chemical_formula_weight         570.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-20 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5996(4)
_cell_length_b                   17.1262(8)
_cell_length_c                   18.4212(8)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.93
_cell_volume                     3344.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25243
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.7904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                6219
_reflns_number_total             6422
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt00541b2.cif
_cod_data_source_block           Sc-MePh-Me
_cod_depositor_comments
'Adding full bibliography for 7049763--7049766.cif.'
_cod_database_code               7049763
_shelx_shelxl_version_number     2016/6