Soft crystalline properties of 2D frameworks constructed from lithium ions and dinitriles.
Nishiguchi, Taichi; Kageyama, Kotoha; Kurihara, Takuya; Shimanaka, Nanae; Tokuda, Shun; Tsuda, Shuto; Ma, Nattapol; Horike, Satoshi; Chemical science 17 (2026) 3669–3674; doi:10.1039/d5sc06222e

data_1576600
_publ_section_title
;
 Soft crystalline properties of 2D frameworks constructed from lithium
 ions and dinitriles.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3669
_journal_page_last               3674
_journal_paper_doi               10.1039/d5sc06222e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C2 F6 N O4 S2, C24 H24 Li N4'
_chemical_formula_sum            'C26 H24 F6 Li N5 O4 S2'
_chemical_formula_weight         655.56
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-08-14 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.30250(10)
_cell_length_b                   21.30250(10)
_cell_length_c                   6.45130(10)
_cell_measurement_reflns_used    13272
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7630
_cell_measurement_theta_min      2.9280
_cell_volume                     2927.58(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     49.00  75.00   0.50    0.06    --  107.00 -61.00-180.00   52
  2  \w     35.00  75.00   0.50    0.06    --  107.00 -61.00 -60.00   80
  3  \w    -23.00  44.00   0.50    0.05    --   48.70 -36.00 -39.00  134
  4  \w    -24.00  30.00   0.50    0.05    --   48.70 -19.00-180.00  108
  5  \w     46.00  73.00   0.50    0.06    --  107.00 -61.00 150.00   54
  6  \w     99.00 178.00   0.50    0.06    --  107.00  36.00 116.00  158
  7  \w     37.00 106.00   0.50    0.06    --  107.00-102.00 112.00  138
  8  \w     40.00  88.00   0.50    0.06    --  107.00-125.00  30.00   96
  9  \w     38.00 109.00   0.50    0.06    --  107.00-125.00-120.00  142
 10  \w     38.00 112.00   0.50    0.06    --  107.00-125.00-180.00  148
 11  \w    -81.00  14.00   0.50    0.05    --  -48.70 102.00-144.00  190
 12  \w    -68.00 -32.00   0.50    0.06    -- -104.50  61.00-180.00   72
 13  \w   -101.00 -32.00   0.50    0.06    -- -104.50  77.00  60.00  138
 14  \w    -68.00 -32.00   0.50    0.06    -- -104.50  61.00 120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0664824000
_diffrn_orient_matrix_UB_12      0.0112988000
_diffrn_orient_matrix_UB_13      -0.0865499000
_diffrn_orient_matrix_UB_21      -0.0194002000
_diffrn_orient_matrix_UB_22      0.0665460000
_diffrn_orient_matrix_UB_23      -0.0679704000
_diffrn_orient_matrix_UB_31      0.0208972000
_diffrn_orient_matrix_UB_32      0.0259182000
_diffrn_orient_matrix_UB_33      0.2119081000
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            17018
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.899
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2326 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.00049(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0444P)^2^+0.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                5614
_reflns_number_total             5891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06222e2.cif
_cod_data_source_block           li(tfsi)(bpe)2_auto
_cod_depositor_comments
'Adding full bibliography for 1576599--1576601.cif.'
_cod_database_code               1576600
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'H, Li, C, N, O, F, S'
_diffrn_oxdiff_digest_hkl
;
01349244cc952b7765f1da92e176124db93140
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C37(H37A,H37B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C29(H29), C42(H42), C17(H17), C28(H28), C25(H25), C43(H43),
 C31(H31), C26(H26), C40(H40), C20(H20), C21(H21), C18(H18), C35(H35), C34(H34),
  C32(H32)
;
_shelx_res_checksum              11822
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.759