Enhancing the energy barrier of dysprosium(iii) single-molecule magnets by tuning the magnetic interactions through different N-oxide bridging ligands
Wang, Juan; Yang, Mingfang; Sun, Juan; Li, Hui; Liu, Jinjin; Wang, Qinglun; Li, Licun; Ma, Yue; Zhao, Bin; Cheng, Peng; CrystEngComm 21 (2019) 6219–; doi:10.1039/C9CE01378D

data_7234438
_publ_section_title
;
 Enhancing the energy barrier of dysprosium(iii) single-molecule magnets
 by tuning the magnetic interactions through different N-oxide bridging
 ligands
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6219
_journal_paper_doi               10.1039/C9CE01378D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C25 H11 Dy F18 N2 O8'
_chemical_formula_sum            'C25 H11 Dy F18 N2 O8'
_chemical_formula_weight         971.86
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.8824
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_cell_volume                     6530(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.323
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+26.2655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4240
_reflns_number_total             5764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01378d2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7234434--7234439.cif.'
_cod_database_code               7234438
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91597