Luminescent Er<sup>3+</sup> based single molecule magnets with fluorinated alkoxide or aryloxide ligands.
Selikhov, Alexander N.; Félix, Gautier; Lyubov, Dmitry M.; Nelyubina, Yulia V.; Cherkasov, Anton V.; Sene, Saad; Taydakov, Ilya V.; Metlin, Mikhail T.; Tyutyunov, Andrey A.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6352–6366; doi:10.1039/d3dt04375d

data_7715411
_publ_section_title
;
 Luminescent Er<sup>3+</sup> based single molecule magnets with
 fluorinated alkoxide or aryloxide ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6352
_journal_page_last               6366
_journal_paper_doi               10.1039/d3dt04375d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C112 H107 Er O4, 1.5(C7 H8)'
_chemical_formula_sum            'C122.5 H119 Er O4'
_chemical_formula_weight         1822.43
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.4770(10)
_cell_angle_beta                 83.5680(10)
_cell_angle_gamma                72.6830(10)
_cell_formula_units_Z            2
_cell_length_a                   13.02470(10)
_cell_length_b                   14.11930(10)
_cell_length_c                   27.7895(2)
_cell_measurement_reflns_used    101345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      1.84
_cell_volume                     4837.46(7)
_computing_cell_refinement       'CAP 42.76a'
_computing_data_collection       'CAP 42.76a'
_computing_data_reduction        'CAP 42.76a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170147
_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         30.033
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CAP 42.76a'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         28285
_refine_ls_number_restraints     1109
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+4.4101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26368
_reflns_number_total             28285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           eroph1
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_original_formula_sum        'C122.50 H119 Er O4'
_cod_database_code               7715411
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              83339