New charge-transfer complexes of 1,2,5-chalcogenadiazoles with tetrathiafulvalenes
Chulanova, Elena A.; Radiush, Ekaterina A.; Balmohammadi, Yaser; Beckmann, Jens; Grabowsky, Simon; Zibarev, Andrey V.; CrystEngComm 25 (2023) 391–402; doi:10.1039/D2CE01385A

data_7245940
_publ_section_title
;
 New charge-transfer complexes of 1,2,5-chalcogenadiazoles with
 tetrathiafulvalenes
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_page_last               402
_journal_paper_doi               10.1039/D2CE01385A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 H4 S4, C6 F4 N2 S'
_chemical_formula_sum            'C12 H4 F4 N2 S5'
_chemical_formula_weight         412.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8502(5)
_cell_length_b                   10.6342(5)
_cell_length_c                   14.8943(7)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.86
_cell_volume                     1518.20(13)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34507
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.594
_diffrn_reflns_theta_min         2.811
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.9094.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 1937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.0916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                4564
_reflns_number_total             5421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01385a2.cif
_cod_data_source_block           chulanovae171111_0m
_cod_depositor_comments
'Adding full bibliography for 7245938--7245942.cif.'
_cod_database_code               7245940
_shelx_shelxl_version_number     2018/3
_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), C9(H9), C10(H10)
;
_shelx_res_checksum              803
_shelx_hkl_checksum              2289
_olex2_submission_special_instructions 'No special instructions were received'