High magnetization reversal barriers in luminescent dysprosium octahedral and pentagonal bipyramidal single-molecule magnets based on fluorinated alkoxide ligands.
Long, Jérôme; Tolpygin, Aleksei O.; Lyubov, Dmitry M.; Rad'kova, Natalia Yu; Cherkasov, Anton V.; Nelyubina, Yulia V.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8487–8496; doi:10.1039/d1dt01319j

data_7707392
_publ_section_title
;
 High magnetization reversal barriers in luminescent dysprosium octahedral
 and pentagonal bipyramidal single-molecule magnets based on fluorinated
 alkoxide ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8487
_journal_page_last               8496
_journal_paper_doi               10.1039/d1dt01319j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H48 Dy F10 O7, C24 H20 B, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H84 B Dy F10 O9'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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
;
2021-03-19 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
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_cell_volume                     12928.6(4)
_computing_cell_refinement       'CrysAlis Pro 1.171.41.95a'
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_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      110(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            27770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.41.95a. Analytical numeric absorption correction
using a multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.787
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         12690
_refine_ls_number_restraints     1676
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0472P)^2^+57.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10557
_reflns_number_total             12690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01319j2.cif
_cod_data_source_block           dyocmephf
_cod_depositor_comments
'Adding full bibliography for 7707391--7707393.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707392
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              13378
_shelx_hkl_checksum              86570