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_7715410
_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         'C66 H13 Er F45 N O3'
_chemical_formula_sum            'C66 H13 Er F45 N O3'
_chemical_formula_weight         1890.03
_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
_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                84.4720(10)
_cell_angle_beta                 83.219(2)
_cell_angle_gamma                83.909(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0250(4)
_cell_length_b                   15.1826(4)
_cell_length_c                   15.5060(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.41
_cell_volume                     3480.03(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.1087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.6963.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         15149
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0481P)^2^+4.3312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12837
_reflns_number_total             15149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04375d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7715406--7715411.cif.'
_cod_database_code               7715410
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.725
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C66 \\sim N1'-C66'
 with sigma of 0.02
 N1'-C65' \\sim N1-C65
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq, Uanis(C58') \\sim Ueq, Uanis(C62') \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C64') \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C66') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C64') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C65') \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C61') = Uanis(C61)
Uanis(C59) = Uanis(C59')
Uanis(C62') = Uanis(C62)
Uanis(C59') = Uanis(C59)
Uanis(C60') = Uanis(C60)
Uanis(C64') = Uanis(C64)
Uanis(C63') = Uanis(C63)
Uanis(C58) = Uanis(C58')
Uanis(N1) = Uanis(N1')
Uanis(C66) = Uanis(C66')
Uanis(C65') = Uanis(C65)
4. Others
 Sof(C58')=Sof(C63')=Sof(C62')=Sof(H62')=Sof(C61')=Sof(H61')=Sof(C60')=
 Sof(H60')=Sof(C59')=Sof(H59')=Sof(C64')=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C63)=Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Fixed Sof: N1'(0.5) N1(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C65'(0.5)
 H65D(0.5) H65E(0.5) H65F(0.5) C66'(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C66(0.5)
 H66D(0.5) H66E(0.5) H66F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C62'(H62'), C61'(H61'), C60'(H60'), C59'(H59'), C59(H59), C60(H60), C61(H61),
 C62(H62)
5.b Fitted hexagon refined as free rotating group:
 C58'(C63',C62',C61',C60',C59'), C63(C58,C59,C60,C61,C62)
5.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C64'(H64D,H64E,H64F), C65(H65A,H65B,H65C), C65'(H65D,
 H65E,H65F), C66'(H66A,H66B,H66C), C66(H66D,H66E,H66F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              44386
_shelx_fab_checksum              33581
_olex2_submission_special_instructions 'No special instructions were received'