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_1568289
_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         'C31 H47 N2 Sc Si2'
_chemical_formula_sum            'C31 H47 N2 Sc Si2'
_chemical_formula_weight         548.84
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-02
_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                 99.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3315(8)
_cell_length_b                   17.5787(12)
_cell_length_c                   18.0108(13)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.3271
_cell_measurement_theta_min      2.3099
_cell_volume                     3226.0(4)
_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 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0855
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.310
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8451.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0407P)^2^+1.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4605
_reflns_number_total             6350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2py01526a2.cif
_cod_data_source_block           f4n
_cod_depositor_comments
'Adding full bibliography for 1568288--1568290.cif.'
_cod_database_code               1568289
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.965
_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. Uiso/Uaniso restraints and constraints
C0 \\sim C010 \\sim C00Z \\sim C00{ \\sim C00Y \\sim C8: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C010) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C00{)=Sof(H2)=Sof(HD)=Sof(HE)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(C00Y)=Sof(H00)=Sof(H)=Sof(HA)=Sof(C00Z)=Sof(H1)=Sof(HB)=Sof(HC)=Sof(C010)=
 Sof(H01A)=Sof(H01B)=Sof(H01C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00F(H00F)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00V(H00V), C00X(H00Z)
4.d Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00D), C00P(H00E,H00H,H00I), C00S(H00J,H00L,H00M), C00U(H00P,
 H00S,H00U), C00W(H00W,H00X,H00Y), C00Y(H00,H,HA), C00Z(H1,HB,HC), C010(H01A,
 H01B,H01C), C00{(H2,HD,HE), C0(H0A,H0B,H0C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              7676
_olex2_submission_special_instructions 'No special instructions were received'