# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CuZn-HKUST-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2243907'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Beamline Department, Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        Cu0.50Zn0.50-HKUST-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H3 Cu0.50 O5 Zn0.50'
_chemical_formula_sum            'C6 H3 Cu0.50 O5 Zn0.50'
_chemical_formula_weight         219.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3320 1.2369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-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, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   26.454(3)
_cell_length_b                   26.454(3)
_cell_length_c                   26.454(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18512(6)
_cell_formula_units_Z            48
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    73403
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       octahedral
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_F_000             5208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    1.431
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37621
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             1100
_reflns_number_gt                986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1349P)²+24.1398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1100
_refine_ls_number_parameters     43
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.21636(13) 0.71636(13) 0.500000 0.0539(9) Uani 0.5 4 d S T P A 1
Zn1 Zn 0.20807(12) 0.70807(12) 0.500000 0.0572(10) Uani 0.5 4 d S T P A 2
O1 O 0.25731(9) 0.68300(10) 0.55295(8) 0.0818(7) Uani 1 1 d . . . . .
O2 O 0.15825(13) 0.65825(13) 0.500000 0.187(5) Uani 1 4 d DS T P . .
H1O2 H 0.1244(4) 0.6658(8) 0.500000 0.09(3) Uiso 0.5 2 d DS . P . .
C1 C 0.29613(13) 0.70387(13) 0.56984(18) 0.0724(10) Uani 1 2 d S T P A .
C2 C 0.32138(12) 0.67862(12) 0.61412(15) 0.0699(10) Uani 1 2 d S T P . .
C3 C 0.36456(12) 0.69990(17) 0.63544(12) 0.0686(10) Uani 1 2 d S T P . .
H3 H 0.379480 0.728957 0.620519 0.082 Uiso 1 2 calc R U P . .


_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
Cu1 O1 1.978(2) 182_455 ?
Cu1 O1 1.978(2) 85_456 ?
Cu1 O1 1.978(2) 98_556 ?
Cu1 O1 1.978(2) . ?
Cu1 O2 2.174(7) . ?
Cu1 Cu1 2.517(10) 169_566 ?
Zn1 O2 1.864(7) . ?
Zn1 O1 2.024(2) 182_455 ?
Zn1 O1 2.024(2) 85_456 ?
Zn1 O1 2.024(2) 98_556 ?
Zn1 O1 2.025(2) . ?
Zn1 Zn1 3.137(9) 169_566 ?
O1 C1 1.248(3) . ?
O2 H1O2 0.918(7) . ?
O2 H1O2 0.918(7) 85_456 ?
C1 C2 1.505(6) . ?
C2 C3 1.393(3) 10_656 ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?

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 Cu1 O1 90.14(15) 182_455 85_456 ?
O1 Cu1 O1 171.8(3) 182_455 98_556 ?
O1 Cu1 O1 89.27(16) 85_456 98_556 ?
O1 Cu1 O1 89.27(16) 182_455 . ?
O1 Cu1 O1 171.8(3) 85_456 . ?
O1 Cu1 O1 90.14(15) 98_556 . ?
O1 Cu1 O2 94.11(16) 182_455 . ?
O1 Cu1 O2 94.11(16) 85_456 . ?
O1 Cu1 O2 94.11(16) 98_556 . ?
O1 Cu1 O2 94.11(16) . . ?
O1 Cu1 Cu1 85.89(15) 182_455 169_566 ?
O1 Cu1 Cu1 85.89(15) 85_456 169_566 ?
O1 Cu1 Cu1 85.89(15) 98_556 169_566 ?
O1 Cu1 Cu1 85.89(15) . 169_566 ?
O2 Cu1 Cu1 180.0(2) . 169_566 ?
O2 Zn1 O1 102.90(14) . 182_455 ?
O2 Zn1 O1 102.90(14) . 85_456 ?
O1 Zn1 O1 87.56(15) 182_455 85_456 ?
O2 Zn1 O1 102.90(14) . 98_556 ?
O1 Zn1 O1 154.2(3) 182_455 98_556 ?
O1 Zn1 O1 86.73(16) 85_456 98_556 ?
O2 Zn1 O1 102.90(14) . . ?
O1 Zn1 O1 86.72(16) 182_455 . ?
O1 Zn1 O1 154.2(3) 85_456 . ?
O1 Zn1 O1 87.56(15) 98_556 . ?
O2 Zn1 Zn1 180.0(2) . 169_566 ?
O1 Zn1 Zn1 77.10(14) 182_455 169_566 ?
O1 Zn1 Zn1 77.10(14) 85_456 169_566 ?
O1 Zn1 Zn1 77.10(14) 98_556 169_566 ?
O1 Zn1 Zn1 77.10(14) . 169_566 ?
C1 O1 Cu1 120.4(3) . . ?
C1 O1 Zn1 129.2(3) . . ?
Zn1 O2 H1O2 122.4(14) . . ?
Cu1 O2 H1O2 122.4(14) . . ?
Cu1 O2 H1O2 122.4(14) . 85_456 ?
H1O2 O2 H1O2 115(3) . 85_456 ?
O1 C1 O1 126.8(4) . 109_665 ?
O1 C1 C2 116.6(2) . . ?
O1 C1 C2 116.6(2) 109_665 . ?
C3 C2 C3 119.9(4) 10_656 . ?
C3 C2 C1 120.0(2) 10_656 . ?
C3 C2 C1 120.0(2) . . ?
C2 C3 C2 120.1(4) . 7_665 ?
C2 C3 H3 120.0 . . ?
C2 C3 H3 120.0 7_665 . ?

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 O1 C1 O1 -9.1(7) . . . 109_665 ?
Zn1 O1 C1 O1 -9.9(8) . . . 109_665 ?
Cu1 O1 C1 C2 173.1(3) . . . . ?
Zn1 O1 C1 C2 172.3(3) . . . . ?
O1 C1 C2 C3 -2.7(7) . . . 10_656 ?
O1 C1 C2 C3 179.3(4) 109_665 . . 10_656 ?
O1 C1 C2 C3 -179.3(4) . . . . ?
O1 C1 C2 C3 2.7(7) 109_665 . . . ?
C3 C2 C3 C2 -1.3(9) 10_656 . . 7_665 ?
C1 C2 C3 C2 175.4(3) . . . 7_665 ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.085
























_chemical_properties_physical    Moisture-sensitive
