Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly.
Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang; Acta crystallographica. Section C, Structural chemistry 81 (2025) 140–145; doi:10.1107/S2053229625000294

data_2312761
_publ_section_title
;
 Two nonlinear optically responsive crown ether inclusion compounds based
 on a sulfonimide anion assembly.
;
_journal_coeditor_code           EF3063
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              140
_journal_page_last               145
_journal_paper_doi               10.1107/S2053229625000294
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C7 H10 N +, C2 H3 F3 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety         'C7 H10 N +, C2 H3 F3 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum            'C21 H37 F3 N2 O10 S2'
_chemical_formula_weight         598.64
_chemical_name_systematic
'Benzylammonium (methanesulfonyl)(trifluoromethylsulfonyl)azanide--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'
_atom_sites_solution_hydrogens   mixed
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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                   16.4434(2)
_cell_length_c                   10.58330(14)
_cell_measurement_reflns_used    21354
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0660
_cell_measurement_theta_min      2.6660
_cell_volume                     1381.50(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
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, 2015b)
;
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SHELXT2018 (Sheldrick, 2015a)
;
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_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku XtaLAB Synergy-R DW diffractometer with a HyPix-Arc 150 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        67.684
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;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.2
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_refine_diff_density_max         0.685
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2382 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5223
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0567P)^2^+0.7608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                5175
_reflns_number_total             5223
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2312760--2312761.cif.'
_cod_database_code               2312761
_cod_database_fobs_code          2312761
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.760
_shelx_hkl_checksum              88826
_shelx_res_checksum              18275