Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
Steinke, Tim; Engelage, Elric; Huber, Stefan M.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 26–35; doi:10.1107/S2053229622011536

data_2312674
_publ_section_title
;
 Chalcogen bonding in the solid-state structures of
 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
;
_journal_coeditor_code           QW3003
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              26
_journal_page_last               35
_journal_paper_doi               10.1107/S2053229622011536
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C24 H24 N4 Se2 2+, 2C F3 O3 S -, 0.5C2 H4 Cl2'
_chemical_formula_moiety
'C24 H24 N4 Se2 2+, 2(C F3 O3 S -), 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C27 H26 Cl F6 N4 O6 S2 Se2'
_chemical_formula_weight         874.01
_chemical_name_systematic
;
3,3'-Bis(methylselanyl)-1,1'-(1,3-phenylene)bis(1<i>H</i>-1,3-benzodiazol-3-ium)
bis(trifluoromethanesulfonate) 1,2-dichloroethane hemisolvate
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2018/3
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_cell_angle_beta                 93.2310(10)
_cell_angle_gamma                96.1980(10)
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_cell_length_b                   13.3265(2)
_cell_length_c                   13.64450(10)
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
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;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2014) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a) and shelXle (H\"ubschle <i>et al.</i>,
2011)
;
_diffrn_ambient_temperature      170.00(10)
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'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+3.3756P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5307
_reflns_number_total             5795
_reflns_threshold_expression     'I > 2\s(I)'
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