Single molecule magnet behavior in bis-oxamate one-dimensional coordination polymers: the effect of magnetic dilution
Maldonado, Igor A. V.; Fernandes, William S.; Cardozo, Thiago M.; Vaz, Maria G. F.; Cassaro, Rafael A. Allão; CrystEngComm 28 (2026) 1412–1421; doi:10.1039/D5CE01042J

data_7251687
_publ_section_title
;
 Single molecule magnet behavior in bis-oxamate one-dimensional
 coordination polymers: the effect of magnetic dilution
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1412
_journal_page_last               1421
_journal_paper_doi               10.1039/D5CE01042J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C16 H14 Co0.87 Cu0.13 N2 O10 S, 4(H O0.50)'
_chemical_formula_sum            'C16 H20 Co0.87 Cu0.13 N2 O13 S'
_chemical_formula_weight         539.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-08 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.625(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8167(17)
_cell_length_b                   5.0621(5)
_cell_length_c                   21.336(3)
_cell_measurement_reflns_used    1323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1590
_cell_measurement_theta_min      2.4010
_cell_volume                     2116.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'MXCuBE3 (Gabadinho et al., 2010; Oscarsson et al. 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless \v scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82654
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2295
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        28.703
_diffrn_reflns_theta_max         28.703
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'LNLS SIRIUS BEAMLINE MX2'
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1109
_exptl_crystal_recrystallization_method 'slow solvent diffusion'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0948
_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^)+(0.1637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1102
_reflns_number_total             2295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01042j2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251687
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              64209