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_7049258
_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            'C42 H34 Dy2 F12 N6 O18 S4'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.39071
_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
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+3.5275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4129
_reflns_number_total             6131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00058e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7049253--7049258.cif.'
_cod_database_code               7049258
_shelx_shelxl_version_number     2014/7
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