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_7720878
_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 Se2'
_chemical_formula_sum            'C12 H10 Co N4 Se2'
_chemical_formula_weight         427.09
_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                95.925(2)
_cell_angle_beta                 97.808(2)
_cell_angle_gamma                112.002(2)
_cell_formula_units_Z            3
_cell_length_a                   7.7633(2)
_cell_length_b                   8.9175(2)
_cell_length_c                   16.6894(3)
_cell_measurement_reflns_used    8170
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2040
_cell_measurement_theta_min      5.4160
_cell_volume                     1046.27(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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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    -78.00 -12.00   0.50    3.09    --    0.00 -57.00-150.00  132
  2  \w    -65.00 -39.00   0.50    3.09    --    0.00 178.00-150.00   52
  3  \w     18.00  45.00   0.50    3.09    --    0.00 -99.00 -90.00   54
  4  \w      2.00  28.00   0.50    3.09    --    0.00 -99.00  90.00   52
  5  \w     -4.00  21.00   0.50    3.09    --    0.00 -57.00-150.00   50
  6  \w    -22.00  14.00   0.50   12.34    --  -66.39  15.00 120.00   72
  7  \w    -27.00   2.00   0.50   12.34    --  -66.39  30.00-120.00   58
  8  \w   -157.00 -58.00   0.50   12.34    --  -66.39   0.00 120.00  198
  9  \w    -24.00   6.00   0.50   12.34    --  -66.39  15.00 -30.00   60
 10  \w    -35.00   3.00   0.50   12.34    --  -66.39  30.00-180.00   76
 11  \w    -17.00  13.00   0.50   12.34    --  -66.39  15.00-150.00   60
 12  \w    -55.00  14.00   0.50   12.34    --  -66.39   0.00 120.00  138
 13  \w    106.00 142.00   0.50   12.34    --   66.39 125.00-150.00   72
 14  \w    -10.00  22.00   0.50   12.34    --   66.39 -15.00-180.00   64
 15  \w     37.00 112.00   0.50   12.34    --   66.39-125.00 -90.00  150
 16  \w    -19.00  32.00   0.50   12.34    --   66.39 -30.00 -30.00  102
 17  \w     53.00 102.00   0.50   12.34    --   66.39-125.00-180.00   98
 18  \w     35.00  60.00   0.50   12.34    --   66.39-125.00  30.00   50
 19  \w    -57.00 -32.00   0.50   10.00    -- -105.75  50.00 -60.00   50
 20  \w    -58.00 -23.00   0.50   10.00    -- -105.75 111.00-120.00   70
 21  \w    -56.00 -26.00   0.50   10.00    -- -105.75  50.00 120.00   60
 22  \w    -68.00 -24.00   0.50   10.00    -- -105.75 111.00   0.00   88
 23  \w    -54.00 -28.00   0.50   10.00    -- -105.75  50.00-150.00   52
 24  \w    -64.00 -38.00   0.50   10.00    -- -105.75  64.00  30.00   52
 25  \w    -55.00 -28.00   0.50   10.00    -- -105.75  50.00   0.00   54
 26  \w    -57.00 -31.00   0.50   10.00    -- -105.75  50.00  90.00   52
 27  \w    -52.00 -25.00   0.50   10.00    -- -105.75  50.00-180.00   54
 28  \w    -75.00 -30.00   0.50   10.00    -- -105.75  64.00-150.00   90
 29  \w    -57.00 -29.00   0.50   10.00    -- -105.75  50.00 -90.00   56
 30  \w     53.00 107.00   0.50   10.00    --  127.25-111.00  60.00  108
 31  \w    139.00 170.00   0.50   10.00    --  127.25  50.00 -30.00   62
 32  \w     93.00 133.00   0.50   10.00    --  127.25  50.00 -30.00   80
 33  \w     94.00 136.00   0.50   10.00    --  127.25  50.00-120.00   84
 34  \w     58.00 108.00   0.50   10.00    --  127.25-111.00 150.00  100
 35  \w     51.00  90.00   0.50   10.00    --  127.25   0.00  60.00   78
 36  \w     82.00 108.00   0.50   10.00    --  127.25-111.00 -60.00   52
 37  \w     47.00 103.00   0.50   10.00    --  127.25 -77.00 -30.00  112
 38  \w     54.00 100.00   0.50   10.00    --  127.25 -92.00 -60.00   92
 39  \w     49.00 107.00   0.50   10.00    --  127.25-111.00-150.00  116
 40  \w     58.00  96.00   0.50   10.00    --  127.25-111.00 120.00   76
 41  \w    134.00 174.00   0.50   10.00    --  127.25  38.00  90.00   80
 42  \w     55.00  81.00   0.50   10.00    --  127.25 -77.00-120.00   52
 43  \w     58.00  96.00   0.50   10.00    --  127.25 -92.00   0.00   76
 44  \w     82.00 108.00   0.50   10.00    --  127.25-111.00 -30.00   52
 45  \w     45.00  70.00   0.50   10.00    --  127.25-111.00 -30.00   50
 46  \w    152.00 178.00   0.50   10.00    --  127.25  77.00-180.00   52
 47  \w     86.00 116.00   0.50   10.00    --  127.25  38.00  90.00   60
 48  \w    102.00 166.00   0.50   10.00    --  127.25  50.00   0.00  128
 49  \w    103.00 170.00   0.50   10.00    --  127.25 111.00-150.00  134
 50  \w     90.00 122.00   0.50   10.00    --  127.25  77.00-180.00   64
 51  \w     45.00  97.00   0.50   10.00    --  127.25-111.00-180.00  104
 52  \w     45.00 101.00   0.50   10.00    --  127.25-111.00-120.00  112
 53  \w    143.00 178.00   0.50   10.00    --  127.25  64.00 -90.00   70
 54  \w     61.00  98.00   0.50   10.00    --  127.25-111.00 -90.00   74
 55  \w     76.00 107.00   0.50   10.00    --  127.25-111.00  30.00   62
 56  \w     67.00 108.00   0.50   10.00    --  127.25-111.00  90.00   82
 57  \w    104.00 147.00   0.50   10.00    --  127.25 111.00-120.00   86
 58  \w     97.00 134.00   0.50   10.00    --  127.25  64.00 -90.00   74
 59  \w    110.00 167.00   0.50   10.00    --  127.25   0.00  60.00  114
 60  \w     -1.00  24.00   0.50    3.09    --    0.00 -99.00 120.00   50
 61  \w     15.00  43.00   0.50    3.09    --    0.00 -99.00-120.00   56
 62  \w    -10.00  16.00   0.50   12.34    --  -66.39  15.00-180.00   52
 63  \w    -19.00  14.00   0.50   12.34    --  -66.39  15.00 150.00   66
 64  \w     69.00  95.00   0.50   12.34    --   66.39  61.00-180.00   52
 65  \w    116.00 143.00   0.50   12.34    --   66.39  61.00-180.00   54
 66  \w     66.00 103.00   0.50   12.34    --   66.39 -95.00 -90.00   74
 67  \w     21.00  47.00   0.50   12.34    --   66.39 -95.00 -90.00   52
 68  \w    -59.00 -29.00   0.50   10.00    -- -105.75  64.00 150.00   60
 69  \w     75.00 116.00   0.50   10.00    --  127.25 178.00 -30.00   82
 70  \w     56.00  98.00   0.50   10.00    --  127.25 -77.00  30.00   84
 71  \w    147.00 173.00   0.50   10.00    --  127.25  77.00-120.00   52
 72  \w     43.00  69.00   0.50   10.00    --  127.25 -92.00 -30.00   52
 73  \w     50.00  76.00   0.50   10.00    --  127.25-111.00 120.00   52
 74  \w     89.00 115.00   0.50   10.00    --  127.25  77.00-120.00   52
 75  \w     72.00  98.00   0.50   10.00    --  127.25 -92.00-150.00   52
 76  \w    153.00 178.00   0.50   10.00    --  127.25  77.00 150.00   50
 77  \w     42.00  68.00   0.50   10.00    --  127.25 -92.00-150.00   52
 78  \w     69.00  95.00   0.50   10.00    --  127.25 -77.00-120.00   52
 79  \w     83.00 108.00   0.50   10.00    --  127.25-111.00 120.00   50
 80  \w     76.00 107.00   0.50   10.00    --  127.25-114.00  17.00   62
 81  \w     45.00  71.00   0.50   10.00    --  127.25-111.00 -60.00   52
 82  \w    102.00 128.00   0.50   10.00    --  127.25  77.00 150.00   52
;
_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      -0.0655348000
_diffrn_orient_matrix_UB_12      0.1428098000
_diffrn_orient_matrix_UB_13      -0.0025768000
_diffrn_orient_matrix_UB_21      0.1545133000
_diffrn_orient_matrix_UB_22      0.0998903000
_diffrn_orient_matrix_UB_23      0.0753897000
_diffrn_orient_matrix_UB_31      0.1390734000
_diffrn_orient_matrix_UB_32      0.0731537000
_diffrn_orient_matrix_UB_33      -0.0569404000
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.779
_diffrn_reflns_theta_min         2.711
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67144
_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_colour_primary    orange
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       block
_exptl_crystal_F_000             615
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0552P)^2^+1.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4241
_reflns_number_total             4477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00621c2.cif
_cod_data_source_block           kse12
_cod_depositor_comments
'Adding full bibliography for 7720878--7720879.cif.'
_cod_database_code               7720878
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C12H10N4Se2Co
_chemical_oxdiff_usercomment     'KSe12 Verzwillingt CoNCSePyridin'
_reflns_odcompleteness_completeness 99.65
_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              88176
_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 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.733