#------------------------------------------------------------------------------
#$Date: 2026-04-11 00:28:43 +0200 (Sat, 11 Apr 2026) $
#$Revision: 305512 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/70/1577080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1577080
loop_
_publ_author_name
'Wu, Jun-Jie'
'Zhang, Peng-Dan'
'Wu, Xue-Qian'
'Huang, Shuai-Hao'
'Dong, Wen-Wen'
'Wu, Ya-Pan'
'Li, Dong-Sheng'
_publ_section_title
;
 Linker Desymmetrisation Directs Low-polar Cages in an Anion-Pillared MOF
 for Acetylene and Ethylene Purification from Ternary Mixtures
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC00819D
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00   1.00   0.50    8.14    --    0.00 -82.00 150.00   68
  2  ω      5.00  31.00   0.50    8.14    --    0.00 -82.00 150.00   52
  3  ω     97.00 181.00   0.50   32.55    --   95.80  77.00-150.00  168
  4  ω     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       'ω 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/[σ²(Fo²)+(0.1825P)²+8.3232P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d6sc00819d2.cif
_cod_data_source_block           exp_5232_sq
_cod_original_cell_volume        4244.29(16)
_cod_database_code               1577080
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.000000 0.500000 0.0277(7) Uani 1 8 d S TU P . .
Si1 Si 0.500000 0.000000 0.750000 0.0517(11) Uani 1 8 d S TU P . .
F1 F 0.6030(4) 0.000000 0.7502(3) 0.0875(19) Uani 1 2 d S TU P . .
F2 F 0.500000 0.000000 0.6462(4) 0.084(3) Uani 1 4 d S TU P . .
N1 N 0.5864(4) 0.0875(3) 0.500000 0.0503(15) Uani 1 2 d S TU P . .
N2 N 0.6535(5) 0.1876(5) 0.5719(5) 0.050(2) Uani 0.5 1 d . U P . .
C4 C 0.6699(6) 0.2524(5) 0.6302(6) 0.044(2) Uani 0.5 1 d . U P . .
C5 C 0.7369(6) 0.3034(6) 0.6170(6) 0.047(2) Uani 0.5 1 d . U P . .
H5 H 0.773659 0.293519 0.573919 0.057 Uiso 0.5 1 calc R U P . .
C1 C 0.5916(7) 0.1352(6) 0.5754(6) 0.047(2) Uani 0.5 1 d . U P . .
H1 H 0.556082 0.129510 0.620128 0.057 Uiso 0.5 1 calc R U P . .
C3 C 0.6940(8) 0.1709(8) 0.500000 0.096(4) Uani 1 2 d S TU P . .
C2 C 0.6520(8) 0.1063(8) 0.5347(7) 0.069(2) Uani 0.5 1 d . U P . .
H2 H 0.671268 0.078410 0.581072 0.083 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Cu1 F2 180.0 25_656 . ?
N1 Cu1 F2 90.0 25_656 25_656 ?
N1 Cu1 F2 90.0 27 . ?
N1 Cu1 F2 90.0 . . ?
N1 Cu1 F2 90.0 27 25_656 ?
N1 Cu1 F2 90.0 3_656 . ?
N1 Cu1 F2 90.0 3_656 25_656 ?
N1 Cu1 F2 90.0 . 25_656 ?
N1 Cu1 F2 90.0 25_656 . ?
N1 Cu1 N1 90.8(3) 27 . ?
N1 Cu1 N1 180.0 25_656 . ?
N1 Cu1 N1 180.0 27 3_656 ?
N1 Cu1 N1 89.2(3) 3_656 . ?
N1 Cu1 N1 90.8(3) 25_656 3_656 ?
N1 Cu1 N1 89.2(3) 25_656 27 ?
F1 Si1 F1 90.000(2) . 13_546 ?
F1 Si1 F1 90.000(1) 13_546 2_655 ?
F1 Si1 F1 90.000(2) 14_556 2_655 ?
F1 Si1 F1 179.8(4) 14_556 13_546 ?
F1 Si1 F1 179.8(4) . 2_655 ?
F1 Si1 F1 90.000(1) . 14_556 ?
F1 Si1 F2 90.10(18) . . ?
F1 Si1 F2 90.10(18) 14_556 13_546 ?
F1 Si1 F2 89.90(18) 2_655 13_546 ?
F1 Si1 F2 89.90(18) 14_556 . ?
F1 Si1 F2 90.10(18) 13_546 13_546 ?
F1 Si1 F2 89.90(18) 13_546 . ?
F1 Si1 F2 90.10(18) 2_655 . ?
F1 Si1 F2 89.90(18) . 13_546 ?
F2 Si1 F2 180.0 . 13_546 ?
Si1 F2 Cu1 180.0 . . ?
C1 N1 Cu1 114.9(4) . . ?
C1 N1 Cu1 114.9(4) 26_556 . ?
C1 N1 C1 115.1(8) . 26_556 ?
C2 N1 Cu1 140.9(6) 26_556 . ?
C2 N1 Cu1 140.9(6) . . ?
C2 N1 C1 55.7(8) . . ?
C2 N1 C1 55.7(8) 26_556 26_556 ?
C2 N1 C1 101.6(8) 26_556 . ?
C2 N1 C1 101.6(8) . 26_556 ?
C2 N1 C2 53.9(12) . 26_556 ?
C1 N2 C4 125.8(8) . . ?
C1 N2 C3 106.0(7) . . ?
C3 N2 C4 128.1(8) . . ?
C5 C4 N2 118.7(8) . . ?
C5 C4 N2 119.1(8) 6_566 . ?
C5 C4 C5 122.1(8) . 6_566 ?
C4 C5 C4 117.8(8) . 12_665 ?
C4 C5 H5 121.1 . . ?
C4 C5 H5 121.1 12_665 . ?
N1 C1 H1 124.7 . . ?
N2 C1 N1 110.7(8) . . ?
N2 C1 H1 124.7 . . ?
N2 C3 N2 117.3(14) 26_556 . ?
N2 C3 C2 64.0(7) 26_556 26_556 ?
N2 C3 C2 105.2(8) 26_556 . ?
N2 C3 C2 105.2(8) . 26_556 ?
N2 C3 C2 64.0(7) . . ?
C2 C3 C2 48.5(10) 26_556 . ?
N1 C2 C3 115.3(10) . . ?
N1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 F2 2.367(6) . ?
Cu1 F2 2.367(6) 25_656 ?
Cu1 N1 1.991(5) 3_656 ?
Cu1 N1 1.991(5) 27 ?
Cu1 N1 1.991(5) . ?
Cu1 N1 1.991(5) 25_656 ?
Si1 F1 1.668(6) . ?
Si1 F1 1.668(6) 2_655 ?
Si1 F1 1.668(6) 13_546 ?
Si1 F1 1.668(6) 14_556 ?
Si1 F2 1.680(6) . ?
Si1 F2 1.680(6) 13_546 ?
N1 C1 1.446(9) 26_556 ?
N1 C1 1.446(9) . ?
N1 C2 1.239(12) 26_556 ?
N1 C2 1.239(12) . ?
N2 C4 1.436(10) . ?
N2 C1 1.315(12) . ?
N2 C3 1.363(11) . ?
C4 C5 1.380(12) . ?
C4 C5 1.386(12) 6_566 ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C3 C2 1.369(13) . ?
C3 C2 1.369(13) 26_556 ?
C2 H2 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 175.9(7) . . . . ?
Cu1 N1 C2 C3 170.2(7) . . . . ?
N2 C4 C5 C4 174.6(7) . . . 12_665 ?
N2 C3 C2 N1 -8.3(17) 26_556 . . . ?
N2 C3 C2 N1 105.0(13) . . . . ?
C4 N2 C1 N1 170.6(9) . . . . ?
C4 N2 C3 N2 -108.6(11) . . . 26_556 ?
C4 N2 C3 C2 157.0(13) . . . . ?
C4 N2 C3 C2 -176.8(11) . . . 26_556 ?
C5 C4 C5 C4 -4(2) 6_566 . . 12_665 ?
C1 N1 C1 N2 -47.3(14) 26_556 . . . ?
C1 N1 C2 C3 11.0(15) 26_556 . . . ?
C1 N1 C2 C3 -101.6(14) . . . . ?
C1 N2 C4 C5 -0.5(17) . . . 6_566 ?
C1 N2 C4 C5 -178.8(11) . . . . ?
C1 N2 C3 N2 67.4(13) . . . 26_556 ?
C1 N2 C3 C2 -0.9(14) . . . 26_556 ?
C1 N2 C3 C2 -27.0(10) . . . . ?
C3 N2 C4 C5 174.7(11) . . . 6_566 ?
C3 N2 C4 C5 -3.6(18) . . . . ?
C3 N2 C1 N1 -5.5(12) . . . . ?
C2 N1 C1 N2 10.1(12) 26_556 . . . ?
C2 N1 C1 N2 39.9(9) . . . . ?
C2 N1 C2 C3 41.4(15) 26_556 . . . ?
C2 C3 C2 N1 -40.3(15) 26_556 . . . ?
