Self-assembled isomorphous 2D triangular networks: divergent magnetic relaxation in Co(ii) and Cu(ii).
Botelho, Luckerman D. G.; Junior, Henrique C. S.; Guedes, Guilherme P.; Mariano, Davor L.; Gomes, Angelo M.; Nunes, Wallace C.; Marinho, Maria Vanda; RSC advances 16 (2026) 2179–2189; doi:10.1039/d5ra06376k

data_7251753
_publ_section_title
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 Self-assembled isomorphous 2D triangular networks: divergent magnetic
 relaxation in Co(ii) and Cu(ii).
;
_journal_issue                   3
_journal_name_full               'RSC advances'
_journal_page_first              2179
_journal_page_last               2189
_journal_paper_doi               10.1039/d5ra06376k
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C20 H14 Cu N4 O6 S, 2(C2 H6 O S), O'
_chemical_formula_sum            'C24 H26 Cu N4 O9 S3'
_chemical_formula_weight         674.21
_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_date             2025-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.442(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6448(8)
_cell_length_b                   10.3055(5)
_cell_length_c                   34.8408(16)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.34
_cell_volume                     5857.6(5)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0409
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            47956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.338
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.9235.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+31.6211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             5171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06376k2.cif
_cod_data_source_block           CN02
_cod_database_code               7251753
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S3A-C24A
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2B) = Uanis(O7B) = Uanis(O7A) = Uanis(C22B) = Uanis(C21A) =
Uanis(C22A) = Uanis(C21B)
Uanis(S3B) = Uanis(C23B) = Uanis(C24B) = Uanis(S3A) = Uanis(C23A) = Uanis(C24A)
= Uanis(O8A) = Uanis(O8B)
4. Others
 Sof(S2B)=Sof(O7B)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(S2A)=Sof(O7A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(S3A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(O8A)=1-FVAR(2)
 Sof(S3B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24B)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(O8B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C13(H13), C14(H14), C17(H17), C12(H12), C18(H18), C20(H20),
 C4(H4), C19(H19), C6(H6), C5(H5)
5.b Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C21B(H21D,H21E,H21F), C22B(H22D,
 H22E,H22F), C23B(H23A,H23B,H23C), C24B(H24A,H24B,H24C), C23A(H23D,H23E,H23F),
 C24A(H24D,H24E,H24F)
;
_shelx_res_checksum              81659
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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