Structural response of diiodobutenyl-bis-thioquinolinium triiodide to high pressure and theoretical study of mechanical properties
Yushina, I. D.; Matveychuk, Yu. V.; Bogdanov, N. E.; Adichtchev, S. V.; Krylov, A. S.; Stash, A. I.; Boldyreva, E. V.; Bartashevich, E. V.; CrystEngComm 27 (2025) 6283–6294; doi:10.1039/D5CE00638D

data_1575498
_publ_section_title
;
 Structural response of diiodobutenyl-bis-thioquinolinium triiodide to
 high pressure and theoretical study of mechanical properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6283
_journal_page_last               6294
_journal_paper_doi               10.1039/D5CE00638D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C22 H17 I5 N2 S2'
_chemical_formula_weight         1007.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-23 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.788(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1989(4)
_cell_length_b                   10.8516(2)
_cell_length_c                   18.127(5)
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4010
_cell_measurement_theta_min      2.4390
_cell_volume                     2565.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.356
_diffrn_measured_fraction_theta_max 0.321
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.356
_diffrn_reflns_Laue_measured_fraction_max 0.321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8099
_diffrn_reflns_point_group_measured_fraction_full 0.356
_diffrn_reflns_point_group_measured_fraction_max 0.321
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_min         2.441
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.238
_exptl_absorpt_correction_T_max  0.06636
_exptl_absorpt_correction_T_min  0.04274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ruby-red
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         991
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0428P)^2^+9.1411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                818
_reflns_number_total             991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00638d2.cif
_cod_data_source_block           105GPa
_cod_depositor_comments
'Adding full bibliography for 1575493--1575498.cif.'
_cod_original_cell_volume        2565.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575498
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.808
_oxdiff_exptl_absorpt_empirical_full_max 1.293
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              75999