Regioselective C-H alkylation of anisoles with olefins by cationic imidazolin-2-iminato scandium(iii) alkyl complexes.
Wang, Shiyu; Zhu, Chenhao; Ning, Lichao; Li, Dawei; Feng, Xiaoming; Dong, Shunxi; Chemical science 14 (2023) 3132–3139; doi:10.1039/d2sc06725k

data_1568322
_publ_section_title
;
 Regioselective C-H alkylation of anisoles with olefins by cationic
 imidazolin-2-iminato scandium(iii) alkyl complexes.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3132
_journal_page_last               3139
_journal_paper_doi               10.1039/d2sc06725k
_journal_volume                  14
_journal_year                    2023
_chemical_compound_source        Hexane
_chemical_formula_moiety         'C47 H64 N5 Y'
_chemical_formula_sum            'C47 H64 N5 Y'
_chemical_formula_weight         787.94
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                86.193(2)
_cell_angle_beta                 83.654(2)
_cell_angle_gamma                71.048(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8628(7)
_cell_length_b                   11.7806(7)
_cell_length_c                   18.3075(10)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.24
_cell_volume                     2201.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58589
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0292P)^2^+1.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7224
_reflns_number_total             8092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06725k3.cif
_cod_data_source_block           dop022
_cod_depositor_comments
'Adding full bibliography for 1568319--1568323.cif.'
_cod_database_code               1568322
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              56785