There is nothing wrong with being soft: using sulfur ligands to increase axiality in a Dy(iii) single-ion magnet.
Canaj, Angelos B.; Dey, Sourav; Céspedes, Oscar; Wilson, Claire; Rajaraman, Gopalan; Murrie, Mark; Chemical communications (Cambridge, England) 56 (2020) 1533–1536; doi:10.1039/c9cc07292f

data_7125696
_publ_section_title
;
 There is nothing wrong with being soft: using sulfur ligands to increase
 axiality in a Dy(iii) single-ion magnet.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1533
_journal_page_last               1536
_journal_paper_doi               10.1039/c9cc07292f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C37 H54 Dy N5 O S4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C39 H58 Dy N5 O1.5 S4'
_chemical_formula_weight         911.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-02 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.107(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4260(8)
_cell_length_b                   14.4027(7)
_cell_length_c                   20.5958(9)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.857
_cell_volume                     4545.6(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47454
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0660 before and 0.0366 after correction. The Ratio of minimum to maximum transmission is 0.8725. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10374
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+4.7737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9508
_reflns_number_total             10374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07292f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7125696.cif.'
_cod_original_formula_sum        'C39 H58 Dy N5 O1.50 S4'
_cod_database_code               7125696
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25A = C26-C24 = C24-C26A = C27-C24 = C25-C24 = C24-C27A
 1.51 with sigma of 0.02
 C3S-C4S = C5S-C4S = C1S-C5S = C8S-C7S = C8S-C4S = C3S-C4S
 1.51 with sigma of 0.02
 O6S-C3S = O6S-C7S = C3S-O2S = C1S-O2S
 1.44 with sigma of 0.02
 C7S-C3S
 2.4 with sigma of 0.02
3. Others
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(1)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=FVAR(1)
 Fixed Sof: C1S(0.25) H1SA(0.25) H1SB(0.25) O6S(0.25) O2S(0.25) C3S(0.5)
 H3SC(0.25) H3SD(0.25) H3SA(0.25) H3SB(0.25) C4S(0.5) H4SA(0.25) H4SB(0.25)
 H4SC(0.25) H4SD(0.25) C5S(0.25) H5SA(0.25) H5SB(0.25) C7S(0.25) H7SA(0.25)
 H7SB(0.25) C8S(0.25) H8SA(0.25) H8SB(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C2C(H2CA,H2CB), C4C(H4CA,H4CB),
 C7C(H7CA,H7CB), C9C(H9CA,H9CB), C1S(H1SA,H1SB), C3S(H3SC,H3SD), C3S(H3SA,H3SB),
  C4S(H4SA,H4SB), C4S(H4SC,H4SD), C5S(H5SA,H5SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C3C(H3CA,H3CB,H3CC), C5C(H5CA,H5CB,
 H5CC), C8C(H8CA,H8CB,H8CC), C10C(H10A,H10B,H10C)
;
_shelx_res_checksum              59311
_olex2_submission_special_instructions 'No special instructions were received'