#------------------------------------------------------------------------------
#$Date: 2026-04-17 01:02:40 +0200 (Fri, 17 Apr 2026) $
#$Revision: 305560 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/08/7720879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720879
loop_
_publ_author_name
'Beyer, Jooris'
'Böhme, Michael'
'Rams, Michał'
'Nather, Christian'
'Plass, Winfried'
_publ_section_title
;
 Disentangling anisotropy and exchange in Co(NCX)₂ (X = S, Se)
 chains via THz-EPR spectroscopy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00621C
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -60.00   0.50    6.00    --  -42.89 -57.00-120.00  104
  2  ω   -108.00 -15.00   0.50    6.00    --  -42.89 -77.00-150.00  186
  3  ω    -55.00 -25.00   0.50    6.00    --  -42.89 -57.00-120.00   60
  4  ω    -55.00 -20.00   0.50    6.00    --  -42.89 125.00 -60.00   70
  5  ω    -85.00 -13.00   0.50    6.00    --  -42.89 125.00 -30.00  144
  6  ω    -36.00  26.00   0.50    6.00    --   42.89 -19.00-120.00  124
  7  ω    -37.00  21.00   0.50    6.00    --   42.89 -19.00 120.00  116
  8  ω   -114.00 -72.00   0.50   28.00    --  -96.00 -30.00   0.00   84
  9  ω    -70.00 -41.00   0.50   28.00    --  -96.00  61.00-180.00   58
 10  ω    -50.00 -25.00   0.50   28.00    --  -96.00  45.00-150.00   50
 11  ω   -171.00-141.00   0.50   28.00    --  -96.00 -30.00   0.00   60
 12  ω    -49.00 -24.00   0.50   28.00    --  -96.00  45.00   0.00   50
 13  ω    -51.00 -26.00   0.50   28.00    --  -96.00  45.00 -60.00   50
 14  ω    -51.00 -22.00   0.50   28.00    --  -96.00  45.00 150.00   58
 15  ω    -84.00 -58.00   0.50   28.00    --  -96.00 125.00 -90.00   52
 16  ω     56.00  93.00   0.50   28.00    --  117.50 -77.00  90.00   74
 17  ω     56.00 102.00   0.50   28.00    --  117.50 -95.00 -60.00   92
 18  ω    106.00 165.00   0.50   28.00    --  117.50  45.00 120.00  118
 19  ω     95.00 162.00   0.50   28.00    --  117.50  45.00 -30.00  134
 20  ω     94.00 172.00   0.50   28.00    --  117.50  30.00-150.00  156
 21  ω     45.00 104.00   0.50   28.00    --  117.50-100.00  74.78  118
 22  ω     46.00 101.00   0.50   28.00    --  117.50-125.00  90.00  110
 23  ω     80.00 105.00   0.50   28.00    --  117.50 -95.00-150.00   50
 24  ω     45.00  70.00   0.50   28.00    --  117.50 -61.00-120.00   50
 25  ω     44.00  70.00   0.50   28.00    --  117.50 -61.00   0.00   52
 26  ω     51.00  98.00   0.50   28.00    --  117.50 -77.00-180.00   94
 27  ω     87.00 113.00   0.50   28.00    --  117.50  15.00   0.00   52
 28  ω     44.00  69.00   0.50   28.00    --  117.50 -61.00 120.00   50
 29  ω     96.00 145.00   0.50   28.00    --  117.50  61.00   0.00   98
 30  ω     43.00  74.00   0.50   28.00    --  117.50-100.00 111.60   62
 31  ω    137.00 163.00   0.50   28.00    --  117.50  61.00-120.00   52
 32  ω     99.00 135.00   0.50   28.00    --  117.50  61.00-120.00   72
 33  ω     46.00  71.00   0.50   28.00    --  117.50 -61.00 -60.00   50
 34  ω    136.00 161.00   0.50   28.00    --  117.50  61.00 -60.00   50
 35  ω     95.00 173.00   0.50   28.00    --  117.50  77.00  60.00  156
 36  ω     46.00 103.00   0.50   28.00    --  117.50 -95.00   0.00  114
 37  ω     94.00 131.00   0.50   28.00    --  117.50  30.00-120.00   74
 38  ω    136.00 167.00   0.50   28.00    --  117.50  30.00-120.00   62
 39  ω     57.00  93.00   0.50   28.00    --  117.50 -95.00-180.00   72
 40  ω     80.00 106.00   0.50   28.00    --  117.50-100.00 111.60   52
 41  ω     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       'ω 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/[σ²(Fo²)+(0.0745P)²+0.1362P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d6dt00621c2.cif
_cod_data_source_block           in14f
_cod_database_code               7720879
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C12H10CoN4S2
_chemical_oxdiff_usercomment     'In14F  Inke Co(SCN)2-(pyridine)2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17259(3) 0.17646(3) 0.66384(2) 0.01646(12) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 1.000000 0.01667(13) Uani 1 2 d S . P . .
N1 N 0.0366(2) 0.1899(2) 0.54837(11) 0.0200(3) Uani 1 1 d . . . . .
C1 C -0.0348(3) 0.1670(2) 0.47743(13) 0.0187(4) Uani 1 1 d . . . . .
S1 S -0.13782(6) 0.13196(6) 0.37711(3) 0.02004(13) Uani 1 1 d . . . . .
N2 N 0.3052(2) 0.1574(2) 0.77933(11) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.3623(2) 0.1656(2) 0.85205(13) 0.0191(4) Uani 1 1 d . . . . .
S2 S 0.44504(6) 0.18310(6) 0.95497(3) 0.02115(13) Uani 1 1 d . . . . .
N3 N 0.4055(2) 0.5331(2) 0.87775(11) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.3267(3) 0.5140(2) 0.80868(13) 0.0182(4) Uani 1 1 d . . . . .
S3 S 0.21640(7) 0.48664(6) 0.71075(3) 0.02102(13) Uani 1 1 d . . . . .
N11 N -0.0694(2) 0.0752(2) 0.71780(11) 0.0204(3) Uani 1 1 d . . . . .
C11 C -0.1020(2) -0.0410(2) 0.77539(12) 0.0264(4) Uani 1 1 d . . . . .
H11 H -0.014274 -0.078512 0.793573 0.032 Uiso 1 1 calc R U . . .
C12 C -0.2570(3) -0.1091(3) 0.80971(13) 0.0305(4) Uani 1 1 d . . . . .
H12 H -0.273962 -0.190119 0.851076 0.037 Uiso 1 1 calc R U . . .
C13 C -0.3868(3) -0.0576(2) 0.78302(14) 0.0292(4) Uani 1 1 d . . . . .
H13 H -0.494719 -0.102687 0.805428 0.035 Uiso 1 1 calc R U . . .
C14 C -0.3561(2) 0.0613(3) 0.72290(13) 0.0295(4) Uani 1 1 d . . . . .
H14 H -0.443123 0.098294 0.702629 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1968(2) 0.1249(2) 0.69297(12) 0.0259(4) Uani 1 1 d . . . . .
H15 H -0.175825 0.208255 0.652662 0.031 Uiso 1 1 calc R U . . .
N21 N 0.4083(2) 0.2808(2) 0.60477(10) 0.0204(3) Uani 1 1 d . . . . .
C21 C 0.4131(2) 0.2202(2) 0.52392(12) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.310294 0.129325 0.493317 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5607(3) 0.2840(3) 0.48298(13) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.558748 0.238355 0.425535 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7105(3) 0.4153(3) 0.52744(14) 0.0297(4) Uani 1 1 d . . . . .
H23 H 0.814180 0.460335 0.501376 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7078(2) 0.4804(2) 0.61056(13) 0.0296(4) Uani 1 1 d . . . . .
H24 H 0.808898 0.571504 0.642350 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5546(2) 0.4098(2) 0.64619(12) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.552970 0.455187 0.703116 0.030 Uiso 1 1 calc R U . . .
N31 N 0.2411(2) 0.4148(2) 1.03448(10) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.2150(2) 0.4760(2) 1.11001(12) 0.0257(4) Uani 1 1 d . . . . .
H31 H 0.312767 0.561416 1.146952 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0522(3) 0.4210(3) 1.13707(13) 0.0295(4) Uani 1 1 d . . . . .
H32 H 0.039280 0.466825 1.191534 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0907(3) 0.2981(3) 1.08322(14) 0.0312(4) Uani 1 1 d . . . . .
H33 H -0.203753 0.257952 1.100146 0.037 Uiso 1 1 calc R U . . .
C34 C -0.0671(2) 0.2345(3) 1.00443(14) 0.0305(4) Uani 1 1 d . . . . .
H34 H -0.163381 0.150047 0.966238 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1004(2) 0.2964(2) 0.98219(12) 0.0259(4) Uani 1 1 d . . . . .
H35 H 0.116313 0.253328 0.927737 0.031 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 S1 95.10(5) . 2_556 ?
N1 Co1 N2 178.76(5) . . ?
N1 Co1 S3 87.30(5) . . ?
N1 Co1 N11 89.07(7) . . ?
N1 Co1 N21 88.31(6) . . ?
S1 Co1 S3 177.578(15) 2_556 . ?
N2 Co1 S1 83.87(5) . 2_556 ?
N2 Co1 S3 93.73(5) . . ?
N2 Co1 N11 90.24(6) . . ?
N2 Co1 N21 92.40(6) . . ?
N11 Co1 S1 90.12(4) . 2_556 ?
N11 Co1 S3 90.24(4) . . ?
N11 Co1 N21 177.31(5) . . ?
N21 Co1 S1 90.66(4) . 2_556 ?
N21 Co1 S3 89.08(4) . . ?
S2 Co2 S2 180.0 . 2_667 ?
N3 Co2 S2 86.24(5) . 2_667 ?
N3 Co2 S2 93.76(5) 2_667 2_667 ?
N3 Co2 S2 93.76(5) . . ?
N3 Co2 S2 86.24(5) 2_667 . ?
N3 Co2 N3 180.00(4) . 2_667 ?
N3 Co2 N31 89.16(6) . . ?
N3 Co2 N31 89.16(6) 2_667 2_667 ?
N3 Co2 N31 90.84(6) . 2_667 ?
N3 Co2 N31 90.84(6) 2_667 . ?
N31 Co2 S2 89.29(4) 2_667 . ?
N31 Co2 S2 89.29(4) . 2_667 ?
N31 Co2 S2 90.71(4) . . ?
N31 Co2 S2 90.71(4) 2_667 2_667 ?
N31 Co2 N31 180.0 . 2_667 ?
C1 N1 Co1 165.39(16) . . ?
N1 C1 S1 179.2(2) . . ?
C1 S1 Co1 99.56(7) . 2_556 ?
C2 N2 Co1 165.58(15) . . ?
N2 C2 S2 178.36(17) . . ?
C2 S2 Co2 98.82(7) . . ?
C3 N3 Co2 164.83(15) . . ?
N3 C3 S3 179.59(19) . . ?
C3 S3 Co1 98.73(7) . . ?
C11 N11 Co1 122.42(13) . . ?
C11 N11 C15 116.88(17) . . ?
C15 N11 Co1 120.69(13) . . ?
N11 C11 C12 123.27(17) . . ?
C13 C12 C11 119.08(18) . . ?
C12 C13 C14 118.47(18) . . ?
C15 C14 C13 118.78(17) . . ?
N11 C15 C14 123.51(17) . . ?
C21 N21 Co1 121.05(12) . . ?
C25 N21 Co1 121.76(13) . . ?
C25 N21 C21 117.19(16) . . ?
N21 C21 C22 123.16(17) . . ?
C23 C22 C21 118.59(18) . . ?
C22 C23 C24 119.11(18) . . ?
C25 C24 C23 118.45(18) . . ?
N21 C25 C24 123.51(18) . . ?
C31 N31 Co2 120.75(12) . . ?
C31 N31 C35 117.51(16) . . ?
C35 N31 Co2 121.73(13) . . ?
N31 C31 C32 123.23(17) . . ?
C33 C32 C31 118.64(18) . . ?
C32 C33 C34 119.12(18) . . ?
C33 C34 C35 118.64(18) . . ?
N31 C35 C34 122.85(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.0562(17) . ?
Co1 S1 2.5807(5) 2_556 ?
Co1 N2 2.0593(17) . ?
Co1 S3 2.5881(5) . ?
Co1 N11 2.1595(16) . ?
Co1 N21 2.1596(16) . ?
Co2 S2 2.6092(5) . ?
Co2 S2 2.6092(5) 2_667 ?
Co2 N3 2.0559(17) . ?
Co2 N3 2.0560(17) 2_667 ?
Co2 N31 2.1524(16) 2_667 ?
Co2 N31 2.1524(16) . ?
N1 C1 1.161(3) . ?
C1 S1 1.645(2) . ?
N2 C2 1.164(3) . ?
C2 S2 1.644(2) . ?
N3 C3 1.163(3) . ?
C3 S3 1.644(2) . ?
N11 C11 1.339(2) . ?
N11 C15 1.347(2) . ?
C11 C12 1.382(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.379(3) . ?
N21 C21 1.343(2) . ?
N21 C25 1.339(2) . ?
C21 C22 1.386(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.384(3) . ?
C24 C25 1.382(3) . ?
N31 C31 1.337(2) . ?
N31 C35 1.347(2) . ?
C31 C32 1.386(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.389(3) . ?
