Polymerization of α-olefins and their copolymerization with ethylene by half-sandwich scandium catalysts with an N-heterocyclic carbene ligand
Wang, Yinran; Huang, Lin; Hou, Zhaomin; Guo, Fang; Polymer Chemistry 14 (2023) 828–838; doi:10.1039/D2PY01526A

data_1568288
_publ_section_title
;
 Polymerization of \a-olefins and their copolymerization with ethylene by
 half-sandwich scandium catalysts with an N-heterocyclic carbene ligand
;
_journal_issue                   7
_journal_name_full               'Polymer Chemistry'
_journal_page_first              828
_journal_page_last               838
_journal_paper_doi               10.1039/D2PY01526A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H45 N2 Sc Si2'
_chemical_formula_sum            'C30 H45 N2 Sc Si2'
_chemical_formula_weight         534.82
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6502(16)
_cell_length_b                   17.6502(16)
_cell_length_c                   20.387(3)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.307
_cell_volume                     6351.2(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30781
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.307
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.7779.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0609
_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^)+6.9503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                6518
_reflns_number_total             7130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2py01526a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1568288--1568290.cif.'
_cod_original_cell_volume        6351.2(14)
_cod_database_code               1568288
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(6)
 0.06(6)
2. 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
3.a Ternary CH refined with riding coordinates:
 C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C23(H23A,H23B), C16(H16A,H16B), C14(H14A,H14B), C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C1(H1), C2(H2), C8(H8), C11(H11), C9(H9), C17(H17), C10(H10),
 C18(H18)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C22(H22A,H22B,H22C), C28(H28A,
 H28B,H28C)
;
_shelx_res_checksum              86448
_olex2_submission_special_instructions 'No special instructions were received'