High local coordination symmetry around the spin center and the alignment between magnetic and symmetric axes together play a crucial role in single-molecule magnet performance.
Yang, Zhao-Fu; Tian, Yong-Mei; Zhang, Wan-Ying; Chen, Peng; Li, Hong-Feng; Zhang, Yi-Quan; Sun, Wen-Bin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4931–4940; doi:10.1039/c9dt00058e

data_7049253
_publ_section_title
;
 High local coordination symmetry around the spin center and the alignment
 between magnetic and symmetric axes together play a crucial role in
 single-molecule magnet performance.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4931
_journal_page_last               4940
_journal_paper_doi               10.1039/c9dt00058e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C58 H54 Dy2 F6 N6 O12 S2'
_chemical_formula_weight         1530.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.306(7)
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_cell_angle_gamma                105.332(7)
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_cell_length_b                   11.7050(11)
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_cell_measurement_theta_max      1.00000
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlis PRO (Agilent, 2011)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17350
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.022
_diffrn_source                   '\w scans'
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,

Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)

(compiled Jan 23 2012,18:06:46)

Empirical absorption correction using 
spherical harmonics,
 
implemented in SCALE3 ABSPACK 
scaling algorithm.

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.508
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6919
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5158
_reflns_number_total             6919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00058e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7049253--7049258.cif.'
_cod_database_code               7049253
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              35263