Development of Group 3 Catalysts for Alternating Copolymerization of Ethylene and Styrene Derivatives
Li, Shihui; Liu, Dongtao; Wang, Zichuan; Cui, Dongmei; ACS Catalysis 8 (2018) 6086–; doi:10.1021/acscatal.8b00885

data_4515676
_publ_section_related_literature ACS_catalysis
_publ_section_title
;
 Development of Group 3 Catalysts for Alternating Copolymerization of
 Ethylene and Styrene Derivatives
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              6086
_journal_paper_doi               10.1021/acscatal.8b00885
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C27 H39 N2 Sc Si2'
_chemical_formula_weight         492.74
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-11 # Formatted by publCIF

;
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_cell_angle_beta                 105.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7493(11)
_cell_length_b                   17.9477(13)
_cell_length_c                   9.7237(7)
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.27
_cell_volume                     2822.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16025
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      1.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.4407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4144
_reflns_number_total             5774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b00885_si_002.cif
_cod_data_source_block           lsh
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4515676
_publcif_datablock.id            {4043a726-8233-46c6-90b4-b765e0839a1f}
_publcif_info_exptl_table_max_cols 4
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