Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.
Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229624011872

data_2312736
_publ_section_title
;
 Crown ether inclusion compound 3,4-difluoroanilinium
 di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.
;
_journal_coeditor_code           DG3066
_journal_issue                   1
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624011872
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H6 F2 N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety         'C6 H6 F2 N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum            'C20 H36 F2 N2 O10 S2'
_chemical_formula_weight         566.63
_chemical_name_common
;
3,4-Difluoroanilinium--di(methanesulfonyl)amidate--18-crown-6 (1/1)
;
_chemical_name_systematic
'3,4-Difluoroanilinium di(methanesulfonyl)amidate--1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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_cell_length_b                   15.7746(2)
_cell_length_c                   15.8622(2)
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CrysAlis PRO (Rigaku OD, 2024)
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CrysAlis PRO (Rigaku OD, 2024)
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CrysAlis PRO (Rigaku OD, 2024)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
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SHELXT2018 (Sheldrick, 2015<i>a</i>)
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'Rigaku XtaLAB Synergy--DW diffractometer with a HyPix-Arc 150 detector'
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_diffrn_radiation_type           'Cu K\a'
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(CrysAlis PRO; Rigaku OD, 2024)
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_refine_diff_density_min         -0.474
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+1.1759P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2312736
_shelx_estimated_absorpt_t_min   0.824
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