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_2312760
_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 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety         'C7 H10 N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum            'C21 H40 N2 O10 S2'
_chemical_formula_weight         544.67
_chemical_name_systematic
;
Benzylammonium bis(methanesulfonyl)azanide;
1,4,7,10,13,16-hexaoxacyclooctadecane
;
_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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.6833(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.99791(11)
_cell_length_b                   16.29632(19)
_cell_length_c                   10.52351(13)
_cell_measurement_reflns_used    20406
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.1350
_cell_measurement_theta_min      4.3400
_cell_volume                     1320.53(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'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  0.0350
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25892
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.230
_diffrn_reflns_theta_min         4.364
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74146
_exptl_absorpt_correction_type   multi-scan
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;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.222
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2293 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.022(7)
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0411P)^2^+0.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                4939
_reflns_number_total             5016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3063sup1.cif
_cod_data_source_block           18c6_ba_dmsa_100k_auto
_cod_depositor_comments
'Adding full bibliography for 2312760--2312761.cif.'
_cod_database_code               2312760
_cod_database_fobs_code          2312760
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.802
_shelx_hkl_checksum              66983
_shelx_res_checksum              4732