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_7715409
_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         'C60 H10 Er1 F45 O4 Si1'
_chemical_formula_sum            'C60 H10 Er F45 O4 Si'
_chemical_formula_weight         1845.03
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.2887(3)
_cell_length_b                   17.2887(3)
_cell_length_c                   35.2684(5)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.36
_cell_volume                     9129.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34659
_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         26.998
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.0999
_exptl_absorpt_correction_T_min  0.0605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.6056.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       prism
_exptl_crystal_F_000             5334
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+41.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4092
_reflns_number_total             4433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7715409
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C20 \\sim Si1-C20'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C20') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C20') = Uanis(C20)
4. Others
 Sof(C20')=Sof(H20F)=Sof(H20E)=Sof(H20D)=1-FVAR(1)
 Sof(C20)=Sof(H20C)=Sof(H20B)=Sof(H20A)=FVAR(1)
 Fixed Sof: O2(0.33333) H2(0.33333)
5.a Riding coordinates:
 O2(H2)
5.b Idealised Me refined as rotating group:
 C20(H20C,H20B,H20A), C20'(H20F,H20E,H20D)
;
_shelx_res_checksum              92448
_olex2_submission_special_instructions 'No special instructions were received'