Synthesis, structure and magnetic properties of a series of Ln(iii) complexes with radical-anionic iminopyridine ligands: effect of lanthanide ions on the slow relaxation of the magnetization.
Long, Jérôme; Skvortsov, Grigorii G.; Cherkasov, Anton V.; Lyssenko, Konstantin A.; Poddel'sky, Andrei I.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12018–12022; doi:10.1039/c9dt00738e

data_7700642
_publ_section_title
;
 Synthesis, structure and magnetic properties of a series of Ln(iii)
 complexes with radical-anionic iminopyridine ligands: effect of
 lanthanide ions on the slow relaxation of the magnetization.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12018
_journal_page_last               12022
_journal_paper_doi               10.1039/c9dt00738e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C54 H66 Er N6, 0.5(C7 H8)'
_chemical_formula_sum            'C57.5 H70 Er N6'
_chemical_formula_weight         1012.45
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_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-06 deposited with the CCDC.    2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5889(3)
_cell_length_b                   18.5889(3)
_cell_length_c                   25.4010(7)
_cell_measurement_reflns_used    18370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7820
_cell_measurement_theta_min      3.4260
_cell_volume                     7601.3(3)
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_collection       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         2.996
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0325P)^2^+12.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3266
_reflns_number_total             3725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00738e2.cif
_cod_data_source_block           erimmepy
_cod_depositor_comments
'Adding full bibliography for 7700641--7700645.cif.'
_cod_original_formula_sum        'C57.50 H70 Er N6'
_cod_database_code               7700642
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.738
_shelx_res_checksum              74869