Linker Desymmetrisation Directs Low-polar Cages in an Anion-Pillared MOF for Acetylene and Ethylene Purification from Ternary Mixtures
Wu, Jun-Jie; Zhang, Peng-Dan; Wu, Xue-Qian; Huang, Shuai-Hao; Dong, Wen-Wen; Wu, Ya-Pan; Li, Dong-Sheng; Chemical Science  (2026) –; doi:10.1039/D6SC00819D

data_1577080
_publ_section_title
;
 Linker desymmetrisation directs low-polar cages in an anion-pillared MOF
 for acetylene and ethylene purification from ternary mixtures.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10271
_journal_page_last               10280
_journal_paper_doi               10.1039/d6sc00819d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C20 H12 Cu F6 N8 Si'
_chemical_formula_sum            'C20 H12 Cu F6 N8 Si'
_chemical_formula_weight         570.01
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-07-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2026-01-14 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.1908(2)
_cell_length_b                   16.1908(2)
_cell_length_c                   16.1908(2)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9640
_cell_measurement_theta_min      3.8400
_cell_volume                     4244.29(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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    -33.00   1.00   0.50    8.14    --    0.00 -82.00 150.00   68
  2  \w      5.00  31.00   0.50    8.14    --    0.00 -82.00 150.00   52
  3  \w     97.00 181.00   0.50   32.55    --   95.80  77.00-150.00  168
  4  \w     99.00 125.00   0.50   32.55    --   95.80  82.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017418000
_diffrn_orient_matrix_UB_12      -0.0666250000
_diffrn_orient_matrix_UB_13      0.0678502000
_diffrn_orient_matrix_UB_21      0.0819975000
_diffrn_orient_matrix_UB_22      -0.0355720000
_diffrn_orient_matrix_UB_23      -0.0328905000
_diffrn_orient_matrix_UB_31      0.0482922000
_diffrn_orient_matrix_UB_32      0.0578956000
_diffrn_orient_matrix_UB_33      0.0579713000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.106
_diffrn_reflns_theta_min         3.861
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1710
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         803
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1825P)^2^+8.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                721
_reflns_number_total             803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00819d2.cif
_cod_data_source_block           exp_5232_sq
_cod_depositor_comments          'Adding full bibliography for 1577080.cif.'
_cod_original_cell_volume        4244.29(16)
_cod_database_code               1577080
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Others
 Fixed Sof: N2(0.5) C4(0.5) C5(0.5) H5(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2)
;
_shelx_res_checksum              60219
_platon_squeeze_void_probe_radius 1.20
_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 4.102
_oxdiff_exptl_absorpt_empirical_full_min 0.270