Disentangling anisotropy and exchange in Co(NCX)₂ (X = S, Se) chains via THz-EPR spectroscopy
Beyer, Jooris; Böhme, Michael; Rams, Michał; Nather, Christian; Plass, Winfried; Dalton Transactions  (2026) –; doi:10.1039/D6DT00621C

data_7720879
_publ_section_title
;
 Disentangling anisotropy and exchange in Co(NCX)<sub>2</sub> (X = S, Se)
 chains <i>via</i> THz-EPR spectroscopy.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6954
_journal_page_last               6964
_journal_paper_doi               10.1039/d6dt00621c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C12 H10 Co N4 S2'
_chemical_formula_sum            'C12 H10 Co N4 S2'
_chemical_formula_weight         333.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                93.0193(17)
_cell_angle_beta                 96.3740(16)
_cell_angle_gamma                114.495(2)
_cell_formula_units_Z            3
_cell_length_a                   8.50203(18)
_cell_length_b                   8.6022(2)
_cell_length_c                   15.5048(3)
_cell_measurement_reflns_used    5635
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.6830
_cell_measurement_theta_min      5.7630
_cell_volume                     1019.40(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -112.00 -60.00   0.50    6.00    --  -42.89 -57.00-120.00  104
  2  \w   -108.00 -15.00   0.50    6.00    --  -42.89 -77.00-150.00  186
  3  \w    -55.00 -25.00   0.50    6.00    --  -42.89 -57.00-120.00   60
  4  \w    -55.00 -20.00   0.50    6.00    --  -42.89 125.00 -60.00   70
  5  \w    -85.00 -13.00   0.50    6.00    --  -42.89 125.00 -30.00  144
  6  \w    -36.00  26.00   0.50    6.00    --   42.89 -19.00-120.00  124
  7  \w    -37.00  21.00   0.50    6.00    --   42.89 -19.00 120.00  116
  8  \w   -114.00 -72.00   0.50   28.00    --  -96.00 -30.00   0.00   84
  9  \w    -70.00 -41.00   0.50   28.00    --  -96.00  61.00-180.00   58
 10  \w    -50.00 -25.00   0.50   28.00    --  -96.00  45.00-150.00   50
 11  \w   -171.00-141.00   0.50   28.00    --  -96.00 -30.00   0.00   60
 12  \w    -49.00 -24.00   0.50   28.00    --  -96.00  45.00   0.00   50
 13  \w    -51.00 -26.00   0.50   28.00    --  -96.00  45.00 -60.00   50
 14  \w    -51.00 -22.00   0.50   28.00    --  -96.00  45.00 150.00   58
 15  \w    -84.00 -58.00   0.50   28.00    --  -96.00 125.00 -90.00   52
 16  \w     56.00  93.00   0.50   28.00    --  117.50 -77.00  90.00   74
 17  \w     56.00 102.00   0.50   28.00    --  117.50 -95.00 -60.00   92
 18  \w    106.00 165.00   0.50   28.00    --  117.50  45.00 120.00  118
 19  \w     95.00 162.00   0.50   28.00    --  117.50  45.00 -30.00  134
 20  \w     94.00 172.00   0.50   28.00    --  117.50  30.00-150.00  156
 21  \w     45.00 104.00   0.50   28.00    --  117.50-100.00  74.78  118
 22  \w     46.00 101.00   0.50   28.00    --  117.50-125.00  90.00  110
 23  \w     80.00 105.00   0.50   28.00    --  117.50 -95.00-150.00   50
 24  \w     45.00  70.00   0.50   28.00    --  117.50 -61.00-120.00   50
 25  \w     44.00  70.00   0.50   28.00    --  117.50 -61.00   0.00   52
 26  \w     51.00  98.00   0.50   28.00    --  117.50 -77.00-180.00   94
 27  \w     87.00 113.00   0.50   28.00    --  117.50  15.00   0.00   52
 28  \w     44.00  69.00   0.50   28.00    --  117.50 -61.00 120.00   50
 29  \w     96.00 145.00   0.50   28.00    --  117.50  61.00   0.00   98
 30  \w     43.00  74.00   0.50   28.00    --  117.50-100.00 111.60   62
 31  \w    137.00 163.00   0.50   28.00    --  117.50  61.00-120.00   52
 32  \w     99.00 135.00   0.50   28.00    --  117.50  61.00-120.00   72
 33  \w     46.00  71.00   0.50   28.00    --  117.50 -61.00 -60.00   50
 34  \w    136.00 161.00   0.50   28.00    --  117.50  61.00 -60.00   50
 35  \w     95.00 173.00   0.50   28.00    --  117.50  77.00  60.00  156
 36  \w     46.00 103.00   0.50   28.00    --  117.50 -95.00   0.00  114
 37  \w     94.00 131.00   0.50   28.00    --  117.50  30.00-120.00   74
 38  \w    136.00 167.00   0.50   28.00    --  117.50  30.00-120.00   62
 39  \w     57.00  93.00   0.50   28.00    --  117.50 -95.00-180.00   72
 40  \w     80.00 106.00   0.50   28.00    --  117.50-100.00 111.60   52
 41  \w     47.00  66.50   0.50   28.00    --  117.50 -95.00-120.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1279490000
_diffrn_orient_matrix_UB_12      0.0128544000
_diffrn_orient_matrix_UB_13      0.0815181000
_diffrn_orient_matrix_UB_21      0.0505743000
_diffrn_orient_matrix_UB_22      0.1940885000
_diffrn_orient_matrix_UB_23      0.0165512000
_diffrn_orient_matrix_UB_31      -0.1469241000
_diffrn_orient_matrix_UB_32      -0.0369099000
_diffrn_orient_matrix_UB_33      0.0565420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9732
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.529
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0745P)^2^+0.1362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3850
_reflns_number_total             4235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00621c2.cif
_cod_data_source_block           in14f
_cod_depositor_comments
'Adding full bibliography for 7720878--7720879.cif.'
_cod_database_code               7720879
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C12H10CoN4S2
_chemical_oxdiff_usercomment     'In14F  Inke Co(SCN)2-(pyridine)2'
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_shelx_res_checksum              83178
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.693