π-Carbazolyl supported bis(alkyl) complexes of Sc, Y and La for α-olefin polymerization and hydrogenation
Trifonov, Alexander; Selikhov, Alexander N.; Pechenkina, Polina; Cherkasov, Anton; Nelyubina, Yulia V.; Glukhova, Tatyana; Dalton Transactions  (2022) –; doi:10.1039/D2DT01188C

data_7710297
_publ_section_title
;
 \p-Carbazolyl supported bis(alkyl) complexes of Sc, Y and La for
 \a-olefin polymerization and hydrogenation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01188C
_journal_year                    2022
_chemical_formula_moiety         'C46 H64 N3 Sc, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H71 N3 Sc'
_chemical_formula_weight         747.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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
;
2022-04-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.604(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.78(2)
_cell_length_b                   12.672(6)
_cell_length_c                   18.072(8)
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.20
_cell_volume                     8833(7)
_computing_cell_refinement       Saint
_computing_data_collection       APEX3
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.5174
_diffrn_reflns_av_unetI/netI     0.2763
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2802
_refine_ls_R_factor_gt           0.1175
_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^)+(0.1433P)^2^+43.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.3567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3097
_reflns_number_total             7787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01188c2.cif
_cod_data_source_block           C49H71N3Sc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710297
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              39727
_shelx_hkl_checksum              85583