Polymerization of isoprene and butadiene with unparalleled stereoselectivity catalysed by rare-earth metal cationic species bearing a novel tridentate ligand
Wang, Xiuling; Wang, Yang; Qin, Zhonglei; Shen, Liying; Shi, Xiaochao; Polymer Chemistry 15 (2024) 4255–4263; doi:10.1039/D4PY00781F

data_1572688
_publ_section_title
;
 Polymerization of isoprene and butadiene with unparalleled
 stereoselectivity catalysed by rare-earth metal cationic species bearing
 a novel tridentate ligand
;
_journal_issue                   41
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4255
_journal_page_last               4263
_journal_paper_doi               10.1039/D4PY00781F
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C28 H40 F3 N2 O S Si2 Y'
_chemical_formula_sum            'C28 H40 F3 N2 O S Si2 Y'
_chemical_formula_weight         654.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.093(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.929(2)
_cell_length_b                   13.377(2)
_cell_length_c                   31.338(5)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.67
_cell_volume                     6611.1(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            79278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.996
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.6511
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1520 before and 0.1286 after correction.
The Ratio of minimum to maximum transmission is 0.8126.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+16.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6216
_reflns_number_total             7564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4py00781f2.cif
_cod_data_source_block           wxl-s-y_a
_cod_depositor_comments          'Adding full bibliography for 1572688.cif.'
_cod_original_cell_volume        6611.4(18)
_cod_database_code               1572688
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Si4, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12, Si4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00T(H00P,H00T), C00V(H00V,H00W)
4.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00W(H00X), C00Y(H00Z)
4.c Idealised Me refined as rotating group:
 C00I(H00C,H00D,H00E), C00M(H00F,H00I,H00J), C00O(H00K,H00M,H00O), C00X(H00Y,H,
 HA), C00Z(H00,HB,HC), C010(H01A,H01B,H01C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C)
;
_shelx_res_checksum              93693
_olex2_submission_special_instructions 'No special instructions were received'