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_7251752
_publ_section_title
;
 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 Co N4 O6 S, 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H26 Co N4 O8 S3'
_chemical_formula_weight         653.58
_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
_atom_sites_solution_primary     difmap
_audit_creation_date             2023-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.862(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7517(7)
_cell_length_b                   10.2858(4)
_cell_length_c                   34.5008(16)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.35
_cell_volume                     5838.1(4)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_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            40716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.335
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0872
_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^)+(0.0514P)^2^+69.4500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4094
_reflns_number_total             5156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06376k2.cif
_cod_data_source_block           LU13
_cod_database_code               7251752
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.891
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1B-C2B
 1.7 with sigma of 0.02
 C1B-C2B
 2.6 with sigma of 0.04
 C1A-O1A
 2.5 with sigma of 0.04
 O1B-C1B
 2.6 with sigma of 0.04
 S1A-O1A \\sim S1B-O1B \\sim S1C-O1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C2A) = Uanis(C1B) = Uanis(C2B) = Uanis(C1C) = Uanis(C2C) =
Uanis(S1A) = Uanis(S1B) = Uanis(S1C) = Uanis(O1A) = Uanis(O1B) = Uanis(O1C)
Uanis(C1D) = Uanis(C1E) = Uanis(C2D) = Uanis(C2E) = Uanis(S2A) = Uanis(S2B) =
Uanis(O2A) = Uanis(O2B)
4. Others
 1*[Sof(S1A)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(C1A)+Sof(H1AA)+
 Sof(H1AB)+Sof(H1AC)+Sof(O1A)]+1*[Sof(S1B)+Sof(O1B)+Sof(C1B)+Sof(H1BA)+
 Sof(H1BB)+Sof(H1BC)+Sof(C2B)+Sof(H2BA)+Sof(H2BB)+Sof(H2BC)]+1*[Sof(S1C)+
 Sof(O1C)+Sof(C1C)+Sof(H1CA)+Sof(H1CB)+Sof(H1CC)+Sof(C2C)+Sof(H2CA)+Sof(H2CB)+
 Sof(H2CC)]=1 with esd of 0.0001
 Sof(S1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(O1A)=FVAR(1)
 Sof(S1B)=Sof(O1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=
 Sof(H2BB)=Sof(H2BC)=FVAR(2)
 Sof(S1C)=Sof(O1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2CA)=
 Sof(H2CB)=Sof(H2CC)=FVAR(3)
 Sof(S2B)=Sof(O2B)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C2E)=Sof(H2EA)=
 Sof(H2EB)=Sof(H2EC)=1-FVAR(4)
 Sof(S2A)=Sof(O2A)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C2D)=Sof(H2DA)=
 Sof(H2DB)=Sof(H2DC)=FVAR(4)
5.a Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,
 H2BC), C1C(H1CA,H1CB,H1CC), C2C(H2CA,H2CB,H2CC), C1D(H1DA,H1DB,H1DC), C2D(H2DA,
 H2DB,H2DC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C18(H18), C8(H8), C17(H17), C11(H11), C14(H14), C19(H19),
 C12(H12), C20(H20), C4(H4), C5(H5)
;
_shelx_res_checksum              6754
_olex2_submission_special_instructions 'No special instructions were received'