Activation of chalcogen bonding in tetrathiafulvalene derivatives with Se/S differentiation
Beau, Maxime; Jeon, Ie-Rang; Jeannin, Olivier; Guizouarn, Thierry; Fourmigué, Marc; New Journal of Chemistry 49 (2025) 11501–11508; doi:10.1039/D5NJ01745A

data_7063842
_publ_section_title
;
 Activation of chalcogen bonding in tetrathiafulvalene derivatives with
 Se/S differentiation
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11501
_journal_page_last               11508
_journal_paper_doi               10.1039/D5NJ01745A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C10 H12 S6 Se2, C12 H4 N4'
_chemical_formula_sum            'C22 H16 N4 S6 Se2'
_chemical_formula_weight         686.67
_chemical_name_common            '[(MeSe)2(MeS)2TTF][TCNQ]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-06-19T16:06:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-04-22 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.667(3)
_cell_angle_beta                 93.154(3)
_cell_angle_gamma                91.170(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0186(8)
_cell_length_b                   9.4175(9)
_cell_length_c                   17.3009(16)
_cell_measurement_reflns_used    8357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     1289.1(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.094398
_diffrn_orient_matrix_UB_12      0.071886
_diffrn_orient_matrix_UB_13      0.002442
_diffrn_orient_matrix_UB_21      0.069101
_diffrn_orient_matrix_UB_22      -0.057026
_diffrn_orient_matrix_UB_23      0.03341
_diffrn_orient_matrix_UB_31      0.043898
_diffrn_orient_matrix_UB_32      -0.055923
_diffrn_orient_matrix_UB_33      -0.048044
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.159
_diffrn_reflns_theta_min         2.545
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.375
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0
_reflns_number_gt                5043
_reflns_number_total             6693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01745a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7063840--7063845.cif.'
_cod_database_code               7063842
_shelx_res_checksum              2130