Slow Relaxation of Magnetization and Magnetocaloric Effects in One-Dimensional Oxamato-Based Lanthanide(III) Coordination Polymers
Maciel, Jhonny W.; Kalinke, Lucas H. G.; Rabelo, Renato; Alvarenga, Meiry E.; Martins, Felipe Terra; Moliner, Nicolás; Cangussu, Danielle; Magnetochemistry 11 (2025) 23–; doi:10.3390/magnetochemistry11040023

data_1574353
_publ_section_title
;
 Slow Relaxation of Magnetization and Magnetocaloric Effects in
 One-Dimensional Oxamato-Based Lanthanide(III) Coordination Polymers
;
_journal_issue                   4
_journal_name_full               Magnetochemistry
_journal_page_first              23
_journal_paper_doi               10.3390/magnetochemistry11040023
_journal_volume                  11
_journal_year                    2025
_chemical_formula_sum            'C27 H25 Er2 N3 O20'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
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_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2m43vr
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-11 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.998(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   19.873(4)
_cell_length_c                   7.4327(13)
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      1.343
_cell_volume                     3465.7(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.343
_exptl_absorpt_coefficient_mu    4.898
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.339
_refine_diff_density_min         -4.227
_refine_diff_density_rms         0.383
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1638P)^2^+133.7737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2965
_refine_ls_wR_factor_ref         0.3153
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3875
_reflns_number_total             6351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2417034.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1574353
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63593
_shelx_hkl_checksum              42930
_shelx_fab_checksum              24339