Dodecanuclear Mn<sup>II</sup>-Gd<sup>III</sup> metallomacrocycles: magnetic and refrigerant responses.
Costa-Villén, Ernesto; Puigjaner, Cristina; Mayans, Júlia; Escuer, Albert; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1298–1305; doi:10.1039/d5dt02886h

data_7720545
_publ_section_title
;
 Dodecanuclear Mn<sup>II</sup>-Gd<sup>III</sup> metallomacrocycles:
 magnetic and refrigerant responses.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1298
_journal_page_last               1305
_journal_paper_doi               10.1039/d5dt02886h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C144 H132 Gd6 Mn6 N36 O78 [+ solvent]'
_chemical_formula_sum            'C144 H132 Gd6 Mn6 N36 O78'
_chemical_formula_weight         4887.99
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-29 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.34
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1689
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       42
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.666
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_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7454
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             7218
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/ethanol/diethylether'
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_exptl_crystal_size_min          0.090
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_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10024
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0864
_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^)+(0.1091P)^2^+330.4513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6267
_reflns_number_total             10024
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_i06adb006c_0m_a_pl_sq_s
_cod_original_cell_volume        21923(2)
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