Lanthanide(III) SMMs with cationic and anionic complex fragments formed by a Schiff base: structure, luminescence, magnetic properties and <i>ab initio</i> calculations.
Gusev, Alexey; Nemec, Ivan; Herchel, Radovan; Baluda, Yuriy; Babeshkin, Konstantin; Efimov, Nikolay; Kiskin, Mikhail; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11531–11542; doi:10.1039/d4dt01284d

data_7716350
_publ_section_title
;
 Lanthanide(III) SMMs with cationic and anionic complex fragments formed
 by a Schiff base: structure, luminescence, magnetic properties and <i>ab
 initio</i> calculations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11531
_journal_page_last               11542
_journal_paper_doi               10.1039/d4dt01284d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C84 H99 Dy2 N22 O13'
_chemical_formula_weight         1949.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.211(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.539(2)
_cell_length_b                   10.4381(10)
_cell_length_c                   24.728(2)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.42
_cell_volume                     4347.1(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            52297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       parallelograme
_exptl_crystal_F_000             1986
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         13408
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0495P)^2^+10.9915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10405
_reflns_number_total             13408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01284d2.cif
_cod_data_source_block           dyp
_cod_depositor_comments
'Adding full bibliography for 7716349--7716351.cif.'
_cod_original_cell_volume        4347.0(8)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7716350
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              24838
_shelx_hkl_checksum              15631