Exchange-biased Quantum Tunnelling of Magnetization in a [Mn3]2 Dimer of Single-Molecule Magnets with Rare Ferromagnetic Inter-Mn3 Coupling
Christou, George; Wernsdorfer, Wolfgang; Ghosh, Tuhin; Abboud, Khalil A.; Marbey, Jonathan; Hill, Stephen; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D0CP06611G

data_7242535
_publ_section_title
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 Exchange-biased Quantum Tunnelling of Magnetization in a [Mn3]2 Dimer of
 Single-Molecule Magnets with Rare Ferromagnetic Inter-Mn3 Coupling
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_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D0CP06611G
_journal_year                    2021
_chemical_formula_sum            'C93 H93 Cl26 Mn6 N15 O28'
_chemical_formula_weight         3120.16
_chemical_name_systematic        '[Mn3]2ppmd'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
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_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            black
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_exptl_crystal_description       needle
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_exptl_crystal_preparation       'Magnetic properties'
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'Re-crystallisation from solvent: dicholormethane/ethanol'
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_exptl_crystal_size_min          0.047
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_refine_diff_density_min         -0.718
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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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^)+(0.0556P)^2^+4.0770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3321
_reflns_number_total             4576
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        5952.6(6)
_cod_database_code               7242535
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              77479
_shelx_fab_checksum              81266
_publcif_funding_html
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