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_7707391
_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         'C24 H32 Dy F18 O6, C24 H20 B, 0.5(C4 H8 O)'
_chemical_formula_sum            'C50 H56 B Dy F18 O6.5'
_chemical_formula_weight         1276.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   24.9486(3)
_cell_length_c                   22.2887(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9210
_cell_measurement_theta_min      2.2790
_cell_volume                     10582.27(19)
_computing_cell_refinement       'CrysAlis Pro 1.171.41.95a'
_computing_data_collection       'CrysAlis Pro 1.171.41.95a'
_computing_data_reduction        'CrysAlis Pro 1.171.41.95a'
_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 (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            128769
_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         26.024
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.41.95a. 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            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             5128
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     1299
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7455
_reflns_number_total             10688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01319j2.cif
_cod_data_source_block           dyocf3bph4
_cod_depositor_comments
'Adding full bibliography for 7707391--7707393.cif.'
_cod_original_formula_sum        'C50 H56 B Dy F18 O6.50'
_cod_database_code               7707391
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.761
_shelx_res_checksum              28398
_shelx_hkl_checksum              71979