Study of influence of anion nature on crystal packing features and feasibility of [2 + 2] photocycloaddition reaction in protonated forms of dimethoxystyrylheterocycles
Kuzmina, Lyudmila G.; Vedernikov, Artem I.; Sazonov, Sergey K.; Aleksandrova, Nadezhda A.; Alfimov, Michael V.; Gromov, Sergey P.; CrystEngComm  (2026) –; doi:10.1039/D5CE01173F

data_7251627
_publ_section_title
;
 Study of the influence of anion nature on crystal packing features and
 feasibility of [2 + 2] photocycloaddition reaction in protonated forms of
 dimethoxystyrylheterocycles
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2560
_journal_page_last               2577
_journal_paper_doi               10.1039/D5CE01173F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C34 H32 N2 O4 S2, 2(C6 H2 N3 O7)'
_chemical_formula_sum            'C46 H36 N8 O18 S2'
_chemical_formula_weight         1052.95
_chemical_name_systematic
'2,2'-[2-c,4-t-bis(3,4-dimethoxyphenyl)cyclobutane-1-r,3-t-diyl]bis-1,3-benzothiazol-3-ium bis(2,4,6-trinitrobenzenolate)'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                108.940(2)
_cell_angle_beta                 95.789(2)
_cell_angle_gamma                98.472(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4657(5)
_cell_length_b                   10.2813(6)
_cell_length_c                   12.6518(6)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.121
_cell_measurement_theta_min      2.573
_cell_volume                     1137.26(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       /W
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8453
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.181
_diffrn_reflns_theta_max         25.181
_diffrn_reflns_theta_min         2.134
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0303P)^2^+0.7009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3138
_reflns_number_total             4062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01173f2.cif
_cod_data_source_block           tt
_cod_depositor_comments
'Adding full bibliography for 7251618--7251632.cif.'
_cod_database_code               7251627
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              85184