Magneto-thermal properties and slow magnetic relaxation in Mn(II)Ln(III) complexes: influence of magnetic coupling on the magneto-caloric effect.
Oyarzabal, Itziar; Zabala-Lekuona, Andoni; Mota, Antonio J.; Palacios, María A; Rodríguez-Diéguez, Antonio; Lorusso, Giulia; Evangelisti, Marco; Rodríguez-Esteban, Corina; Brechin, Euan K.; Seco, José M; Colacio, Enrique; Dalton transactions (Cambridge, England : 2003) 51 (2022) 12954–12967; doi:10.1039/d2dt01869a

data_7711426
_publ_section_title
;
 Magneto-thermal properties and slow magnetic relaxation in Mn(II)Ln(III)
 complexes: influence of magnetic coupling on the magneto-caloric effect.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12954
_journal_page_last               12967
_journal_paper_doi               10.1039/d2dt01869a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C52 H74 Gd2 Mn2 N8 O20, 4(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C56 H94 Gd2 Mn2 N8 O26'
_chemical_formula_weight         1719.77
_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-2018/3
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.133(5)
_cell_angle_beta                 105.343(5)
_cell_angle_gamma                98.898(5)
_cell_formula_units_Z            1
_cell_length_a                   11.079(5)
_cell_length_b                   12.456(5)
_cell_length_c                   14.319(5)
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8470
_cell_measurement_theta_min      4.0290
_cell_volume                     1707.4(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.863
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0842P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5774
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01869a2.cif
_cod_data_source_block           Compound8
_cod_database_code               7711426
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95804