Alternative (κ<sup>1</sup>-N:η<sup>6</sup>-arene vs.κ<sup>2</sup>-N,N) coordination of a sterically demanding amidinate ligand: are size and electronic structure of the Ln ion decisive factors?
Tolpygin, Aleksei O.; Shavyrin, Andrei S.; Cherkasov, Anton V.; Fukin, Georgy K.; Del Rosal, Iker; Maron, Laurent; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8317–8326; doi:10.1039/c9dt01162e

data_7049973
_publ_section_title
;
 Alternative (\k<sup>1</sup>-N:\h<sup>6</sup>-arene vs.\k<sup>2</sup>-N,N)
 coordination of a sterically demanding amidinate ligand: are size and
 electronic structure of the Ln ion decisive factors?
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8317
_journal_page_last               8326
_journal_paper_doi               10.1039/c9dt01162e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C82 H110 Cl5 La3 N8 O2, 0.5(C7 H8), 1.5(C4 H10 O)'
_chemical_formula_sum            'C91.5 H129 Cl5 La3 N8 O3.5'
_chemical_formula_weight         1991.00
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   '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
;
2019-03-04 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.2340(10)
_cell_angle_gamma                90
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_cell_length_b                   16.1925(9)
_cell_length_c                   41.208(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.40
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_computing_cell_refinement       'Saint 6.45a'
_computing_data_collection       Smart
_computing_data_reduction        'Saint 6.45a'
_computing_structure_refinement  SHELXL-2017/1
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1044
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_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
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.027
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_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             4072
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0875
_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^)+(0.0250P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11509
_reflns_number_total             16367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01162e2.cif
_cod_data_source_block           laamcl
_cod_depositor_comments
'Adding full bibliography for 7049970--7049973.cif.'
_cod_original_cell_volume        9263.4(9)
_cod_original_formula_sum        'C91.50 H129 Cl5 La3 N8 O3.50'
_cod_database_code               7049973
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              60785