Enhancing the barrier height for magnetization reversal in 4d/4f RuIII2LnIII2 "butterfly" single molecule magnets (Ln = Gd, Dy) <i>via</i> targeted structural alterations.
Swain, Abinash; Martin, Robert; Vignesh, Kuduva R.; Rajaraman, Gopalan; Murray, Keith S.; Langley, Stuart K.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12265–12274; doi:10.1039/d1dt01770e

data_7708021
_publ_section_title
;
 Enhancing the barrier height for magnetization reversal in 4d/4f
 RuIII2LnIII2 "butterfly" single molecule magnets (Ln = Gd, Dy) <i>via</i>
 targeted structural alterations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12265
_journal_page_last               12274
_journal_paper_doi               10.1039/d1dt01770e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C48 H72 Cl2 Dy2 N2 O18 Ru2'
_chemical_formula_weight         1563.11
_space_group_crystal_system      hexagonal
_space_group_IT_number           184
_space_group_name_Hall           'P 6 -2c'
_space_group_name_H-M_alt        'P 6 c c'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_diffrn_measurement_device_type  synchrotron
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_diffrn_radiation_monochromator  'double crystal'
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_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_unetI/netI     0.0202
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_theta_min         2.965
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_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_min         -2.967
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_refine_ls_abs_structure_details
;
 Flack x determined using 3881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.493(6)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1214P)^2^+10.5982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                8590
_reflns_number_total             9808
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           pt6012
_cod_depositor_comments
'Adding full bibliography for 7708021--7708025.cif.'
_cod_original_cell_volume        10413(4)
_cod_database_code               7708021
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2713
_shelx_hkl_checksum              20565