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_7703341
_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         'C36 H55 N4 O Sc Si2, C7 H8'
_chemical_formula_sum            'C43 H63 N4 O Sc Si2'
_chemical_formula_weight         753.11
_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'
_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                90
_cell_angle_beta                 108.715(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.191(2)
_cell_length_b                   16.3197(18)
_cell_length_c                   14.8442(16)
_cell_measurement_reflns_used    9438
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.22
_cell_volume                     4403.3(8)
_computing_cell_refinement       Saint
_computing_data_collection       APEX2
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1155
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.120
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.915
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8683
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0800P)^2^+0.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5998
_reflns_number_total             8683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04338a2.cif
_cod_data_source_block           1Sc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703341
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              43778