Stereo-selectivity switchable ROP of rac-β-butyrolactone initiated by salan-ligated rare-earth metal amide complexes: the key role of the substituents on ligand frameworks.
Zhuo, Zhixing; Zhang, Chen; Luo, Yunjie; Wang, Yaorong; Yao, Yingming; Yuan, Dan; Cui, Dongmei; Chemical communications (Cambridge, England) 54 (2018) 11998–12001; doi:10.1039/c8cc05469j

data_7125342
_publ_section_title
;
 Stereo-selectivity switchable ROP of rac-\b-butyrolactone initiated by
 salan-ligated rare-earth metal amide complexes: the key role of the
 substituents on ligand frameworks.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11998
_journal_page_last               12001
_journal_paper_doi               10.1039/c8cc05469j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C107 H182 N6 O4 Si4 Yb2'
_chemical_formula_weight         2075.02
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-03 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7523(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.5295(6)
_cell_length_b                   12.1512(4)
_cell_length_c                   23.1374(7)
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.43
_cell_volume                     6040.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            153045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.141
_diffrn_reflns_theta_min         2.434
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         20116
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+5.6467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17177
_reflns_number_total             20116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05469j2.cif
_cod_data_source_block           mo_b170302c_1_0m_sq
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7125342
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              55412
_shelx_fab_checksum              57085