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_7251686
_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 Mn N2 O10 S, 2(H2 O)'
_chemical_formula_sum            'C16 H18 Mn N2 O12 S'
_chemical_formula_weight         517.32
_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                 98.318(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2296(18)
_cell_length_b                   5.0967(4)
_cell_length_c                   21.5356(18)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      64.2200
_cell_measurement_theta_min      4.1450
_cell_volume                     2197.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
        (compiled Mar 16 2009,17:39:00)
;
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2805
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        66.218
_diffrn_reflns_theta_max         66.218
_diffrn_reflns_theta_min         4.149
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.370
_exptl_absorpt_correction_T_max  0.44477
_exptl_absorpt_correction_T_min  0.39553
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_recrystallization_method 'slow solvent difusion'
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.055
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1093P)^2^+3.4619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2087
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01042j2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251686
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              84921