Halogen-substituted benzylamine crown ether inclusion complexes.
Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang; Acta crystallographica. Section C, Structural chemistry 81 (2025) 224–229; doi:10.1107/S2053229625001986

data_2312783
_publ_section_title
;
 Halogen-substituted benzylamine crown ether inclusion complexes.
;
_journal_coeditor_code           JX3091
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              224
_journal_page_last               229
_journal_paper_doi               10.1107/S2053229625001986
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C7 H9 F N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety         'C7 H9 F N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum            'C21 H39 F N2 O10 S2'
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_chemical_name_common
;
4-Fluorobenzylaminium di(methanesulfonyl)amidate--18-crown-6 (1/1)
;
_chemical_name_systematic
'4-Fluorobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane--1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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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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_computing_structure_solution
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SHELXT (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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_diffrn_reflns_av_R_equivalents  0.0249
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_diffrn_reflns_limit_k_min       -20
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(CrysAlis PRO; Rigaku OD, 2024)
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_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2392 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.018(6)
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.2684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                5177
_reflns_number_total             5207
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           zy_241017_2_100k_auto
_cod_depositor_comments
'Adding full bibliography for 2312783--2312786.cif.'
_cod_original_cell_volume        1335.07(3)
_cod_database_code               2312783
_cod_database_fobs_code          2312783
_shelx_hkl_checksum              44290
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