One-dimensional antiferromagnetic chain in the cation radical salt α-(BEDT-TTF)2Hg(SeCN)2Cl
Henderson, A.; Razpopov, A.; Biswas, S.; Valentí, R.; Cui, H.; Kato, R.; Wei, K.; van Tol, J.; Siegrist, T.; Schlueter, J. A.; CrystEngComm 27 (2025) 2805–2809; doi:10.1039/D5CE00007F

data_7250647
_publ_section_title
;
 One-dimensional antiferromagnetic chain in the cation radical salt
 \a-(BEDT-TTF)2Hg(SeCN)2Cl
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2805
_journal_page_last               2809
_journal_paper_doi               10.1039/D5CE00007F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '(C10 H8 S8)2, (Hg Se2 C2 N2 Cl)'
_chemical_formula_sum            'C22 H16 Cl Hg N2 S16 Se2'
_chemical_formula_weight         1215.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3995(4)
_cell_length_b                   10.9240(5)
_cell_length_c                   38.1055(19)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.148
_cell_measurement_theta_min      2.220
_cell_volume                     3476.3(3)
_computing_cell_refinement       'APEX4 v2021.4-0'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'APEX4 v2021.4-0'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'three circle goniometer with fixed chi'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            144387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         20.680
_diffrn_reflns_theta_min         1.250
_diffrn_source_type              'APS 15-ID'
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7346
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_description       rod
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.127
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         17779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13711
_reflns_number_total             17779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00007f2.cif
_cod_data_source_block           ET2Hg(SeCN)2Cl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250647
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87643