Monoanionic triketiminate ligands: Peculiarity of coordination mode to lithium and rare earth ions
Skvortsov, Grigorii G.; Fukin, Georgy K.; Cherkasov, Anton V.; Kovylina, Tatyana A.; Trifonov, Alexander A.; Inorganica Chimica Acta 508 (2020) 119623–; doi:10.1016/j.ica.2020.119623

data_1564592
_publ_section_title
;
 Monoanionic triketiminate ligands: Peculiarity of coordination mode to
 lithium and rare earth ions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119623
_journal_paper_doi               10.1016/j.ica.2020.119623
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C45 H64 Cl3 Li N3 O4 Y'
_chemical_formula_sum            'C45 H64 Cl3 Li N3 O4 Y'
_chemical_formula_weight         913.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.7310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9553(6)
_cell_length_b                   19.7656(11)
_cell_length_c                   11.4358(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      2.17
_cell_volume                     2266.9(2)
_computing_cell_refinement       'Saint 8.27b'
_computing_data_collection       APEX2
_computing_data_reduction        'Saint 8.27b'
_computing_structure_refinement  'SHELXL 2018/3'
_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 D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.024
_diffrn_reflns_theta_min         2.175
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 4949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         13250
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11778
_reflns_number_total             13250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119623.cif
_cod_data_source_block           09-ynncl3li
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564592
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              36580
_shelx_hkl_checksum              83921