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_7125346
_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            'C46 H84 N3 O2 Si2 Y'
_chemical_formula_weight         856.25
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-30 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.371(3)
_cell_angle_beta                 96.234(3)
_cell_angle_gamma                94.373(3)
_cell_formula_units_Z            2
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_cell_length_b                   12.0478(12)
_cell_length_c                   20.872(2)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.27
_cell_volume                     2605.5(4)
_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 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.6087
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         14861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0483
_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^)+(0.1004P)^2^+6.4725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11664
_reflns_number_total             14861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05469j2.cif
_cod_data_source_block           mo_b180509a_0m_sq_s
_cod_original_formula_sum        'C46 H84 N3 O2 Si2 Y1'
_cod_database_code               7125346
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              41211
_shelx_fab_checksum              46793