Bis(alkyl) scandium and yttrium complexes coordinated by an amidopyridinate ligand: synthesis, characterization and catalytic performance in isoprene polymerization, hydroelementation and carbon dioxide hydrosilylation.
Gurina, G. A.; Kissel, A. A.; Lyubov, D. M.; Luconi, L.; Rossin, A.; Tuci, G.; Cherkasov, A. V.; Lyssenko, K. A.; Shavyrin, A. S.; Ob'edkov, A. M.; Giambastiani, G.; Trifonov, A. A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 638–650; doi:10.1039/c9dt04338a

data_7703343
_publ_section_title
;
 Bis(alkyl) scandium and yttrium complexes coordinated by an
 amidopyridinate ligand: synthesis, characterization and catalytic
 performance in isoprene polymerization, hydroelementation and carbon
 dioxide hydrosilylation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              638
_journal_page_last               650
_journal_paper_doi               10.1039/c9dt04338a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H63 N4 O2 Si2 Y, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H70 N4 O2 Si2 Y'
_chemical_formula_weight         820.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                112.2250(10)
_cell_angle_beta                 104.7190(10)
_cell_angle_gamma                91.7040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6694(6)
_cell_length_b                   13.2058(7)
_cell_length_c                   17.2330(9)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.145
_cell_measurement_theta_min      2.242
_cell_volume                     2354.1(2)
_computing_cell_refinement       Saint
_computing_data_collection       APEX2
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL 2017/1'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31664
_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         30.033
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       prism
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         13779
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9684
_reflns_number_total             13779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04338a2.cif
_cod_data_source_block           1Y_THF
_cod_database_code               7703343
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              8877