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_7720544
_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         'C340 H424 Gd18 Mn18 N104 O232'
_chemical_formula_sum            'C340 H424 Gd18 Mn18 N104 O232'
_chemical_formula_weight         13499.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-29 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.262(2)
_cell_angle_beta                 104.428(2)
_cell_angle_gamma                90.817(2)
_cell_formula_units_Z            1
_cell_length_a                   21.8814(10)
_cell_length_b                   22.2623(9)
_cell_length_c                   35.8239(17)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.37
_cell_volume                     16745.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0910
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            961752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.669
_diffrn_reflns_theta_min         1.705
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       prism
_exptl_crystal_F_000             6650
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/ethanol/diethylether'
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.105
_refine_diff_density_max         3.338
_refine_diff_density_min         -2.584
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3243
_refine_ls_number_reflns         103058
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+65.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                78595
_reflns_number_total             103058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02886h2.cif
_cod_data_source_block           mo_i06acb143_0m_a_sq_s
_cod_database_code               7720544
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              92813
_shelx_fab_checksum              89094