Rare-earth metal-promoted (double) C-H-bond activation of a lutidinyl-functionalized alkoxy ligand: formation of [ONC] pincer-type ligands and implications for isoprene polymerization.
Diether, Dominic; Meermann-Zimmermann, Melanie; Törnroos, Karl W; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2004–2013; doi:10.1039/c9dt04742e

data_7703672
_publ_section_title
;
 Rare-earth metal-promoted (double) C-H-bond activation of a
 lutidinyl-functionalized alkoxy ligand: formation of [ONC] pincer-type
 ligands and implications for isoprene polymerization.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2004
_journal_page_last               2013
_journal_paper_doi               10.1039/c9dt04742e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C33.5 H51 Al3 La N O'
_chemical_formula_weight         703.60
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                87.39
_cell_angle_beta                 85.67
_cell_angle_gamma                72.08
_cell_formula_units_Z            2
_cell_length_a                   10.3933(4)
_cell_length_b                   11.9336(4)
_cell_length_c                   15.6945(6)
_cell_measurement_reflns_used    27922
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.033
_cell_measurement_theta_min      2.192
_cell_volume                     1846.35(12)
_computing_cell_refinement       'Bruker AXS Inc. SAINT V6.45A'
_computing_data_collection       'Bruker AXS Inc. APEX2 v2008.1-0'
_computing_data_reduction        'Bruker AXS Inc. SAINT V6.45A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS APEXII Pt135 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_min         1.794
_diffrn_source                   'Bruker AXS TXS Ultra Rotating Anode'
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.280
_exptl_transmission_factor_max   0.6850
_exptl_transmission_factor_min   0.6240
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0298P)^2^+0.5985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10096
_reflns_number_total             10787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04742e2.cif
_cod_data_source_block           2-La_zm99Cili
_cod_original_cell_volume        1846.32(12)
_cod_original_formula_sum        'C33.50 H51 Al3 La N O'
_cod_database_code               7703672
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              55673