# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2395421'
loop_
_audit_author_name
_audit_author_address
'boyu liu'
;China Academy of Engineering Physics
China
;
_audit_update_record             
;
2024-11-02 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;
_audit_creation_date             2024-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        0.31Xe@MOF-OH-L
_chemical_formula_moiety         '0.317(Xe), C18 H16 N2 Ni2 O10'
_chemical_formula_sum            'C18 H16 N2 Ni2 O10 Xe0.31'
_chemical_formula_weight         579.11
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.310(2)
_cell_length_b                   6.6850(7)
_cell_length_c                   7.6440(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1140.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3750
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.5665.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      293.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2026
_reflns_number_total             2342
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+3.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(5)
 0.11(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C2-C1 \\sim C2A-C1A \\sim C3-C2 \\sim C3-C2A \\sim C4-C3 \\sim C4A-C3 \\sim
C4-C5 \\sim C5A-C4A
 with sigma of 0.02
 N1-C1A \\sim N1-C1 \\sim N1-C5A \\sim N1-C5
 with sigma of 0.02
4. Restrained planarity
 N1, C1A, C2A, C3, C4A, C5A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C4 \\sim C4A \\sim C5
\\sim C5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
6. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=1-
 FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=FVAR(1)
7.a Riding coordinates:
 O3(H3)
7.b Ternary CH refined with riding coordinates:
 C8(H8)
7.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A)
7.e Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Xe1 Xe 0.5304(4) 0.7008(16) 0.3029(12) 0.143(5) Uani 0.159(4) 1 d . . . A -1
Ni1 Ni 0.71140(3) 0.54801(12) 0.75303(14) 0.0228(2) Uani 1 1 d . . . . .
O1 O 0.6748(3) 0.3955(9) 0.5527(7) 0.0327(14) Uani 1 1 d . . . . .
O2 O 0.7491(2) 0.2567(9) 0.4055(7) 0.0341(13) Uani 1 1 d . . . . .
O3 O 0.7010(2) -0.0683(7) 0.2173(6) 0.0290(11) Uani 1 1 d . . . . .
H3 H 0.702571 -0.054695 0.323809 0.043 Uiso 1 1 d R U . . .
O4 O 0.7592(3) 0.1990(9) 0.0257(7) 0.0324(13) Uani 1 1 d . . . . .
O5 O 0.6751(3) 0.3327(8) -0.0800(7) 0.0305(13) Uani 1 1 d . . . . .
N1 N 0.6330(2) 0.7151(8) 0.7639(10) 0.0333(13) Uani 1 1 d DG U . . .
C5 C 0.6210(7) 0.852(3) 0.631(2) 0.040(4) Uani 0.218(12) 1 d DG U P B 1
H5 H 0.648105 0.868237 0.540044 0.048 Uiso 0.218(12) 1 calc R U P B 1
C4 C 0.5687(7) 0.964(3) 0.636(2) 0.043(4) Uani 0.218(12) 1 d DG U P B 1
H4 H 0.560693 1.056036 0.547157 0.052 Uiso 0.218(12) 1 calc R U P B 1
C3 C 0.5282(2) 0.9402(11) 0.7724(13) 0.0444(19) Uani 1 1 d DG U . B .
C2 C 0.5402(7) 0.803(3) 0.905(2) 0.047(4) Uani 0.218(12) 1 d DG U P B 1
H2 H 0.513095 0.787040 0.996272 0.057 Uiso 0.218(12) 1 calc R U P B 1
C1 C 0.5925(7) 0.691(3) 0.901(2) 0.045(4) Uani 0.218(12) 1 d DG U P B 1
H1 H 0.600507 0.599239 0.989162 0.054 Uiso 0.218(12) 1 calc R U P B 1
C1A C 0.5820(4) 0.6366(19) 0.8139(18) 0.056(3) Uani 0.782(12) 1 d D U P B 2
H1A H 0.581723 0.503901 0.850455 0.067 Uiso 0.782(12) 1 calc R U P B 2
C2A C 0.5286(5) 0.7410(17) 0.8150(19) 0.060(3) Uani 0.782(12) 1 d D U P B 2
H2A H 0.493125 0.676478 0.844468 0.071 Uiso 0.782(12) 1 calc R U P B 2
C4A C 0.5817(4) 1.0266(14) 0.7216(14) 0.032(2) Uani 0.782(12) 1 d D U P B 2
H4A H 0.583293 1.160152 0.687779 0.038 Uiso 0.782(12) 1 calc R U P B 2
C5A C 0.6328(4) 0.9095(13) 0.7221(14) 0.031(2) Uani 0.782(12) 1 d D U P B 2
H5A H 0.668996 0.969107 0.691842 0.037 Uiso 0.782(12) 1 calc R U P B 2
C6 C 0.6950(3) 0.2956(12) 0.4275(10) 0.0274(16) Uani 1 1 d . . . . .
C7 C 0.6458(3) 0.2239(13) 0.3042(9) 0.0303(17) Uani 1 1 d . . . . .
H7A H 0.624787 0.340008 0.259331 0.036 Uiso 1 1 calc R U . . .
H7B H 0.617294 0.145778 0.371239 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6668(3) 0.0981(11) 0.1492(9) 0.0269(16) Uani 1 1 d . . . . .
H8 H 0.631435 0.045351 0.088672 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7030(4) 0.2203(11) 0.0207(9) 0.0265(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 O1 2.013(5) . ?
Ni1 O2 2.047(5) 3_656 ?
Ni1 O3 2.116(5) 3_656 ?
Ni1 O4 2.076(6) 3_656 ?
Ni1 O5 2.087(6) 1_556 ?
Ni1 N1 2.078(4) . ?
O1 C6 1.251(9) . ?
O2 C6 1.247(9) . ?
O3 H3 0.8200 . ?
O3 C8 1.446(9) . ?
O4 C9 1.263(10) . ?
O5 C9 1.243(9) . ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
N1 C1A 1.310(11) . ?
N1 C5A 1.338(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 C3 1.492(8) 2_675 ?
C3 C2 1.3900 . ?
C3 C2A 1.371(12) . ?
C3 C4A 1.381(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.379(13) . ?
C2A H2A 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.383(11) . ?
C5A H5A 0.9300 . ?
C6 C7 1.523(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.526(10) . ?
C8 H8 0.9800 . ?
C8 C9 1.511(10) . ?

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
O1 Ni1 O2 94.0(2) . 3_656 ?
O1 Ni1 O3 105.7(2) . 3_656 ?
O1 Ni1 O4 173.9(2) . 3_656 ?
O1 Ni1 O5 87.6(2) . 1_556 ?
O1 Ni1 N1 87.8(3) . . ?
O2 Ni1 O3 85.2(2) 3_656 3_656 ?
O2 Ni1 O4 90.9(3) 3_656 3_656 ?
O2 Ni1 O5 177.3(2) 3_656 1_556 ?
O2 Ni1 N1 91.1(2) 3_656 . ?
O4 Ni1 O3 78.4(2) 3_656 3_656 ?
O4 Ni1 O5 87.7(2) 3_656 1_556 ?
O4 Ni1 N1 88.4(3) 3_656 . ?
O5 Ni1 O3 92.3(2) 1_556 3_656 ?
N1 Ni1 O3 166.2(2) . 3_656 ?
N1 Ni1 O5 91.1(2) . 1_556 ?
C6 O1 Ni1 134.9(5) . . ?
C6 O2 Ni1 129.7(5) . 3_646 ?
Ni1 O3 H3 79.2 3_646 . ?
C8 O3 Ni1 104.1(4) . 3_646 ?
C8 O3 H3 107.2 . . ?
C9 O4 Ni1 113.1(5) . 3_646 ?
C9 O5 Ni1 127.0(5) . 1_554 ?
C5 N1 Ni1 119.1(4) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Ni1 120.9(4) . . ?
C1A N1 Ni1 121.8(6) . . ?
C1A N1 C5A 117.1(7) . . ?
C5A N1 Ni1 121.0(5) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C3 119.0(5) . 2_675 ?
C2 C3 C4 120.0 . . ?
C2 C3 C3 121.0(5) . 2_675 ?
C2A C3 C3 121.8(11) . 2_675 ?
C2A C3 C4A 117.9(7) . . ?
C4A C3 C3 120.3(10) . 2_675 ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1A H1A 118.4 . . ?
N1 C1A C2A 123.2(11) . . ?
C2A C1A H1A 118.4 . . ?
C3 C2A C1A 119.7(10) . . ?
C3 C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C3 C4A H4A 120.8 . . ?
C3 C4A C5A 118.3(8) . . ?
C5A C4A H4A 120.8 . . ?
N1 C5A C4A 123.6(8) . . ?
N1 C5A H5A 118.2 . . ?
C4A C5A H5A 118.2 . . ?
O1 C6 C7 112.5(7) . . ?
O2 C6 O1 124.3(7) . . ?
O2 C6 C7 123.2(7) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C6 C7 C8 115.7(6) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
O3 C8 C7 107.8(6) . . ?
O3 C8 H8 108.5 . . ?
O3 C8 C9 111.6(6) . . ?
C7 C8 H8 108.5 . . ?
C9 C8 C7 111.7(6) . . ?
C9 C8 H8 108.5 . . ?
O4 C9 C8 116.8(6) . . ?
O5 C9 O4 125.7(7) . . ?
O5 C9 C8 117.5(7) . . ?

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
Ni1 O1 C6 O2 4.9(13) . . . . ?
Ni1 O1 C6 C7 -175.7(5) . . . . ?
Ni1 O2 C6 O1 164.3(6) 3_646 . . . ?
Ni1 O2 C6 C7 -15.1(12) 3_646 . . . ?
Ni1 O3 C8 C7 -85.2(5) 3_646 . . . ?
Ni1 O3 C8 C9 37.8(6) 3_646 . . . ?
Ni1 O4 C9 O5 167.0(6) 3_646 . . . ?
Ni1 O4 C9 C8 -12.9(9) 3_646 . . . ?
Ni1 O5 C9 O4 -9.0(11) 1_554 . . . ?
Ni1 O5 C9 C8 170.9(5) 1_554 . . . ?
Ni1 N1 C5 C4 179.6(4) . . . . ?
Ni1 N1 C1 C2 -179.6(4) . . . . ?
Ni1 N1 C1A C2A -177.0(9) . . . . ?
Ni1 N1 C5A C4A 177.9(8) . . . . ?
O1 C6 C7 C8 -179.1(7) . . . . ?
O2 C6 C7 C8 0.3(12) . . . . ?
O3 C8 C9 O4 -18.5(9) . . . . ?
O3 C8 C9 O5 161.6(6) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C1A C2A C3 -4.1(17) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C3 -178.9(10) . . . 2_675 ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C3 C2 C1 178.8(10) 2_675 . . . ?
C3 C3 C2A C1A -179.7(8) 2_675 . . . ?
C3 C3 C4A C5A -179.4(8) 2_675 . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C3 C4A C5A N1 2.2(17) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1A N1 C5A C4A -3.1(16) . . . . ?
C2A C3 C4A C5A -2.1(16) . . . . ?
C4A C3 C2A C1A 3.0(17) . . . . ?
C5A N1 C1A C2A 4.0(15) . . . . ?
C6 C7 C8 O3 54.9(8) . . . . ?
C6 C7 C8 C9 -68.0(8) . . . . ?
C7 C8 C9 O4 102.3(8) . . . . ?
C7 C8 C9 O5 -77.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(5)
2 0.11(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a1
_database_code_depnum_ccdc_archive 'CCDC 2395422'
loop_
_audit_author_name
_audit_author_address
'boyu liu'
;China Academy of Engineering Physics
China
;
_audit_update_record             
;
2024-11-02 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1.01Xe@MOF-OH-DL
_chemical_formula_moiety         'C18 H16 N2 Ni2 O10, 1.017(Xe)'
_chemical_formula_sum            'C18 H16 N2 Ni2 O10 Xe1.01'
_chemical_formula_weight         671.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.0772 5.8499 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1551(19)
_cell_length_b                   9.2836(13)
_cell_length_c                   10.8393(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.685(6)
_cell_angle_gamma                90
_cell_volume                     1212.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.89
_cell_measurement_theta_min      5.23
_shelx_estimated_absorpt_T_max   0.322
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    16.310
_exptl_absorpt_correction_T_max  0.1546
_exptl_absorpt_correction_T_min  0.0368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1296 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.2380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.602
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2248
_reflns_number_total             2667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1125
_refine_ls_restrained_S_all      1.524
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3172
_refine_ls_wR_factor_ref         0.3413
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.771(5)
 0.229(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Rigid bond restraints
 Xe1B, Xe1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Xe1A \\sim Xe1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Xe1B \\sim Xe1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
Uanis(Xe1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2), C4(H4)
5.d Fitted hexagon refined as free rotating group:
 C5(N1,C1,C2,C3,C4)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.57480(10) 0.24317(10) 0.30126(15) 0.0317(5) Uani 1 1 d . . . . .
O1 O 0.6294(5) 0.4206(6) 0.4262(7) 0.0393(15) Uani 1 1 d . . . . .
O2 O 0.4839(5) 0.5608(6) 0.3190(7) 0.0347(13) Uani 1 1 d . . . . .
O3 O 0.5834(5) 0.8253(6) 0.3100(6) 0.0340(13) Uani 1 1 d . . . . .
H3 H 0.567136 0.910601 0.283413 0.051 Uiso 1 1 calc R U . . .
O4 O 0.4834(6) 0.8541(7) 0.5727(7) 0.0436(16) Uani 1 1 d . . . . .
O5 O 0.3941(5) 0.8311(7) 0.3491(7) 0.0385(15) Uani 1 1 d . . . . .
C5 C 0.7742(5) 0.1028(8) 0.2890(5) 0.047(2) Uani 1 1 d G . . . .
H5 H 0.732077 0.109828 0.194598 0.057 Uiso 1 1 calc R U . . .
N1 N 0.7302(3) 0.1526(6) 0.3781(6) 0.0385(17) Uani 1 1 d G . . . .
C1 C 0.7918(5) 0.1423(9) 0.5162(6) 0.058(3) Uani 1 1 d G . . . .
H1 H 0.761728 0.176279 0.577141 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8975(5) 0.0822(10) 0.5652(5) 0.073(4) Uani 1 1 d G . . . .
H2 H 0.939594 0.075118 0.659556 0.088 Uiso 1 1 calc R U . . .
C3 C 0.9415(4) 0.0324(8) 0.4760(7) 0.047(2) Uani 1 1 d G . . . .
C4 C 0.8799(5) 0.0427(8) 0.3379(6) 0.053(3) Uani 1 1 d G . . . .
H4 H 0.909946 0.008665 0.277014 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5810(8) 0.5395(9) 0.4079(9) 0.0373(18) Uani 1 1 d . . . . .
C7 C 0.6417(7) 0.6637(9) 0.4968(11) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.719726 0.662352 0.506379 0.047 Uiso 1 1 calc R U . . .
H7B H 0.642264 0.648455 0.587528 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5932(7) 0.8130(9) 0.4470(10) 0.0369(19) Uani 1 1 d . . . . .
H8 H 0.646417 0.887732 0.503215 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4807(7) 0.8348(9) 0.4571(10) 0.0364(19) Uani 1 1 d . . . . .
Xe1B Xe 0.8535(7) 0.6006(9) 0.3353(10) 0.153(3) Uani 0.273(6) 1 d . U . A 2
Xe1A Xe 0.9476(8) 0.5136(13) 0.4668(12) 0.155(3) Uani 0.235(5) 1 d . U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 O1 2.070(6) . ?
Ni1 O2 2.086(6) 2_645 ?
Ni1 O3 2.086(6) 2_645 ?
Ni1 O4 2.026(7) 3_666 ?
Ni1 O5 2.006(7) 2_645 ?
Ni1 N1 2.052(4) . ?
O1 C6 1.249(11) . ?
O2 C6 1.270(11) . ?
O3 H3 0.8400 . ?
O3 C8 1.443(12) . ?
O4 C9 1.253(12) . ?
O5 C9 1.264(11) . ?
C5 H5 0.9500 . ?
C5 N1 1.3900 . ?
C5 C4 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C3 1.536(8) 3_756 ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C6 C7 1.510(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(12) . ?
C8 H8 1.0000 . ?
C8 C9 1.540(12) . ?
Xe1A Xe1A 1.30(2) 3_766 ?

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
O1 Ni1 O2 177.3(3) . 2_645 ?
O1 Ni1 O3 95.2(2) . 2_645 ?
O3 Ni1 O2 84.4(2) 2_645 2_645 ?
O4 Ni1 O1 92.3(3) 3_666 . ?
O4 Ni1 O2 85.1(3) 3_666 2_645 ?
O4 Ni1 O3 89.6(3) 3_666 2_645 ?
O4 Ni1 N1 97.4(3) 3_666 . ?
O5 Ni1 O1 94.4(3) 2_645 . ?
O5 Ni1 O2 88.2(3) 2_645 2_645 ?
O5 Ni1 O3 82.1(3) 2_645 2_645 ?
O5 Ni1 O4 169.8(3) 2_645 3_666 ?
O5 Ni1 N1 90.1(3) 2_645 . ?
N1 Ni1 O1 91.9(2) . . ?
N1 Ni1 O2 88.8(2) . 2_645 ?
N1 Ni1 O3 169.8(2) . 2_645 ?
C6 O1 Ni1 125.3(6) . . ?
C6 O2 Ni1 127.4(5) . 2_655 ?
Ni1 O3 H3 95.1 2_655 . ?
C8 O3 Ni1 102.8(5) . 2_655 ?
C8 O3 H3 109.5 . . ?
C9 O4 Ni1 138.1(6) . 3_666 ?
C9 O5 Ni1 111.2(6) . 2_655 ?
N1 C5 H5 120.0 . . ?
N1 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 N1 Ni1 118.6(3) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Ni1 121.4(3) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C3 122.4(8) . 3_756 ?
C4 C3 C2 120.0 . . ?
C4 C3 C3 117.6(8) . 3_756 ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
O1 C6 O2 123.5(8) . . ?
O1 C6 C7 117.9(8) . . ?
O2 C6 C7 118.5(7) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C6 C7 C8 115.4(8) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
O3 C8 C7 106.7(7) . . ?
O3 C8 H8 108.8 . . ?
O3 C8 C9 111.8(7) . . ?
C7 C8 H8 108.8 . . ?
C7 C8 C9 111.7(7) . . ?
C9 C8 H8 108.8 . . ?
O4 C9 O5 125.7(9) . . ?
O4 C9 C8 116.6(8) . . ?
O5 C9 C8 117.7(8) . . ?

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
Ni1 O1 C6 O2 9.8(14) . . . . ?
Ni1 O1 C6 C7 -170.5(6) . . . . ?
Ni1 O2 C6 O1 -141.4(8) 2_655 . . . ?
Ni1 O2 C6 C7 38.8(12) 2_655 . . . ?
Ni1 O3 C8 C7 89.2(6) 2_655 . . . ?
Ni1 O3 C8 C9 -33.2(7) 2_655 . . . ?
Ni1 O4 C9 O5 60.7(14) 3_666 . . . ?
Ni1 O4 C9 C8 -119.0(9) 3_666 . . . ?
Ni1 O5 C9 O4 -163.8(7) 2_655 . . . ?
Ni1 O5 C9 C8 15.9(9) 2_655 . . . ?
Ni1 N1 C1 C2 -179.1(4) . . . . ?
O1 C6 C7 C8 164.4(9) . . . . ?
O2 C6 C7 C8 -15.9(13) . . . . ?
O3 C8 C9 O4 -166.5(7) . . . . ?
O3 C8 C9 O5 13.8(10) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C3 178.8(12) . . . 3_756 ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C3 C4 C5 -178.9(12) 3_756 . . . ?
C4 C5 N1 Ni1 179.1(4) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C6 C7 C8 O3 -52.6(10) . . . . ?
C6 C7 C8 C9 69.9(11) . . . . ?
C7 C8 C9 O4 74.0(10) . . . . ?
C7 C8 C9 O5 -105.8(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.771(5)
2 0.229(5)

