Sc and Y bis(alkyl) complexes supported by bi- and tridentate amidinate ligands. Synthesis, structure and catalytic activity in polymerization of isoprene and 1-heptene.
Trifonov, Alexander; Tolpygin, Aleksei; Sachkova, Anastasia; Mikhailychev, Alexander; Ob’edkov, A. M.; Glukhova, Tatyana; Cherkasov, Anton; Fukin, Georgii K.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00866A

data_7710121
_publ_section_title
;
 Sc and Y bis(alkyl) complexes supported by bi- and tridentate amidinate
 ligands. Synthesis, structure and catalytic activity in polymerization of
 isoprene and 1-heptene.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00866A
_journal_year                    2022
_chemical_formula_moiety         'C39 H54 N2 O P Sc Si2'
_chemical_formula_sum            'C39 H54 N2 O P Sc Si2'
_chemical_formula_weight         698.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4383(5)
_cell_length_b                   19.1282(8)
_cell_length_c                   18.8454(8)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.81
_cell_volume                     4005.4(3)
_computing_cell_refinement       'Saint 8.38a'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.38a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.066
_diffrn_reflns_theta_min         2.120
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0289P)^2^+3.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6579
_reflns_number_total             7879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00866a2.cif
_cod_data_source_block           scamposime3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710121
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              87883
_shelx_hkl_checksum              5221