Ethylene-Triggered Regioselectivity Switch of Dimethylbutadiene in Their Copolymerization: Formation of “Plastic” Rubber and Mechanism
Huang, Lixian; Liu, Zhaohe; Zhang, Yixin; Wu, Chunji; Cui, Dongmei; ACS Catalysis  (2021) 953–962; doi:10.1021/acscatal.1c04976

data_4519226
_publ_section_title
;
 Ethylene-Triggered Regioselectivity Switch of Dimethylbutadiene in Their
 Copolymerization: Formation of &#x201C;Plastic&#x201D; Rubber and
 Mechanism
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              953
_journal_page_last               962
_journal_paper_doi               10.1021/acscatal.1c04976
_journal_year                    2021
_chemical_formula_moiety         'C24 H36 N Sc Si2'
_chemical_formula_sum            'C24 H36 N Sc Si2'
_chemical_formula_weight         439.687
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.179(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3866(9)
_cell_length_b                   19.4995(14)
_cell_length_c                   11.0670(8)
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.215
_cell_measurement_theta_min      2.435
_cell_volume                     2579.8(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'bruker appex ccd'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.9959
_diffrn_reflns_Laue_measured_fraction_max 0.9958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14533
_diffrn_reflns_point_group_measured_fraction_full 0.9959
_diffrn_reflns_point_group_measured_fraction_max 0.9958
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.70
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_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    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             945.975
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.3571
_refine_diff_density_min         -0.2278
_refine_diff_density_rms         0.0651
_refine_ls_d_res_high            0.7997
_refine_ls_d_res_low             11.9545
_refine_ls_goodness_of_fit_ref   1.0360
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0360
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.6082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4270
_reflns_number_total             5252
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cs1c04976_si_001.cif
_cod_data_source_block           1
_cod_database_code               4519226
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00B(H00B), C00I(H00l), C00J(H00m), C00N(H00s)
2.b Idealised Me refined as rotating group:
 C00G(H00f,H00g,H00h), C00H(H00i,H00j,H00k), C00M(H00p,H00q,H00r), C00O(H00t,
 H00u,H00v), C00P(H00w,H00x,H00y), C00Q(H00z,H,Ha), C00R(H00,Hb,Hc), C00S(H1,Hd,
 He)
;
_olex2_submission_special_instructions 'No special instructions were received'