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_7710122
_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         'C45 H59 N3 P Sc Si2, 0.5(C7 H8)'
_chemical_formula_sum            'C48.5 H63 N3 P Sc Si2'
_chemical_formula_weight         820.13
_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                 94.631(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6969(4)
_cell_length_b                   24.2752(9)
_cell_length_c                   15.3631(7)
_cell_measurement_reflns_used    14196
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.4940
_cell_measurement_theta_min      2.5980
_cell_volume                     4719.8(3)
_computing_cell_refinement       'CrysAlis Pro 1.171.41.121a'
_computing_data_collection       APEX4
_computing_data_reduction        'CrysAlisPro 1.171.41.121a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0942
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.961
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0482P)^2^+5.3517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6120
_reflns_number_total             9226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00866a2.cif
_cod_data_source_block           scampnph
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48.50 H63 N3 P Sc Si2'
_cod_database_code               7710122
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              7644
_shelx_hkl_checksum              97273