# 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__Zn2(m-dobdc)
_database_code_depnum_ccdc_archive 'CCDC 2461999'
loop_
_audit_author_name
_audit_author_address
'Tristan Pitt'
;Cornell University
United States of America
;
_audit_update_record             
;
2025-06-09 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_pd_block_id                     Zn2(m-dobdc)
_pd_block_diffractogram_id       Zn2(m-dobdc)_act_cap_overnight.raw_0
_pd_phase_name                   
;
;
_chemical_name_common            Zn2(m-dobdc)
_chemical_formula_moiety         'C4 H O3 Zn'
_chemical_formula_sum            'C4 H O3 Zn'
_chemical_compound_source        synthesis
_cell_formula_units_Z            18
_chemical_formula_weight         162.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?

_exptl_crystal_description       powder
_exptl_crystal_colour            'light brown'
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         1
_symmetry_cell_setting           trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_source_type              laboratory
_cell_measurement_temperature    298
_diffrn_measurement_device_type  'Rigaku Smartlab SE'
_diffrn_reflns_number            93

_pd_proc_ls_profile_function     TCHZ
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     'March Dollase 1 Dir, 2 -1 0'
_pd_proc_ls_prof_R_factor        0.04658
_pd_proc_ls_prof_wR_factor       0.06134
_pd_proc_ls_prof_wR_expected     0.00319

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     31
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_goodness_of_fit_all   19.25547
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

_cell_length_a                   25.8808(5)
_cell_length_b                   25.8808(5)
_cell_length_c                   6.78977(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3938.59(18)
_exptl_crystal_density_diffrn    1.23288
_exptl_absorpt_coefficient_mu    3.44959
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25
_cell_measurement_reflns_used    93

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z '
2 '-x+y, y, z '
3 '-y, -x, z '
4 '-y, x-y, z '
5 '-x+y, -x, z '
6 'x, x-y, z '
7 'x-1/3, y+1/3, z+1/3 '
8 '-x+y-1/3, y+1/3, z+1/3 '
9 '-y-1/3, -x+1/3, z+1/3 '
10 '-y-1/3, x-y+1/3, z+1/3 '
11 '-x+y-1/3, -x+1/3, z+1/3 '
12 'x-1/3, x-y+1/3, z+1/3 '
13 'x+1/3, y-1/3, z-1/3 '
14 '-x+y+1/3, y-1/3, z-1/3 '
15 '-y+1/3, -x-1/3, z-1/3 '
16 '-y+1/3, x-y-1/3, z-1/3 '
17 '-x+y+1/3, -x-1/3, z-1/3 '
18 'x+1/3, x-y-1/3, z-1/3 '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 18 0.6568(2) 0.61971(14) 0.4608(17) 1 2.19(10)
O1 O 18 0.5881(5) 0.5909(5) 0.652(3) 1 2.7(2)
O2 O 18 0.6160(6) 0.5616(6) 1.250(3) 1 2.7(2)
O3 O 18 0.6442(5) 0.6292(7) 1.019(3) 1 2.7(2)
C1 C 18 0.6134(10) 0.5775(9) 1.081(3) 1 2.7(2)
C2 C 18 0.5513 0.5441 0.7562 1 2.7(2)
C3 C 18 0.5605 0.534 0.9559 1 2.7(2)
C4 C 9 0.5178 0.4822 1.0494 1 2.7(2)
C5 C 9 0.5 0.5 0.6666667 1 2.7(2)
H1 H 9 0.49376 0.50624 0.53296 1 2.7(2)
H2 H 9 0.52435 0.47565 1.18202 1 2.7(2)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O2 1.960(19) 1_555 1_554
Zn1 O3 2.007(14) 1_555 11_664
Zn1 O1 2.020(19) 1_555 1_555
Zn1 O3 2.11(2) 1_555 16_665
Zn1 O1 2.148(16) 1_555 16_665
O1 C2 1.312(14) 1_555 1_555
O2 C1 1.23(3) 1_555 1_555
O3 C1 1.24(2) 1_555 1_555
C1 C3 1.52(2) 1_555 1_555
C2 C5 1.38550(2) 1_555 1_555
C2 C3 1.42330(4) 1_555 1_555
C3 C4 1.39285(2) 1_555 1_555
C4 H2 0.94712(2) 1_555 1_555
H1 C5 0.94995(2) 1_555 1_555

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_2
_geom_angle_site_symmetry_3
O3 Zn1 O2 99.7(9) 11_664 1_555 1_554
O1 Zn1 O3 97.2(8) 1_555 1_555 11_664
O1 Zn1 O2 98.5(7) 1_555 1_555 1_554
O3 Zn1 O1 83.3(8) 16_665 1_555 1_555
O3 Zn1 O3 81.8(3) 16_665 1_555 11_664
O3 Zn1 O2 177.4(6) 16_665 1_555 1_554
O1 Zn1 O3 82.5(7) 16_665 1_555 16_665
O1 Zn1 O1 165.7(11) 16_665 1_555 1_555
O1 Zn1 O3 82.6(7) 16_665 1_555 11_664
O1 Zn1 O2 95.6(8) 16_665 1_555 1_554
Zn1 O1 C2 141.8(11) 1_555 1_555 1_555
Zn1 O1 Zn1 90.8(4) 11_665 1_555 1_555
Zn1 O1 C2 117.9(14) 11_665 1_555 1_555
Zn1 O2 C1 121.4(14) 1_556 1_555 1_555
Zn1 O3 C1 134.1(17) 16_666 1_555 1_555
Zn1 O3 Zn1 92.4(7) 11_665 1_555 16_666
Zn1 O3 C1 132.0(15) 11_665 1_555 1_555
C1 O3 Zn1 121.6(6) 16_665 1_555 1_556
O3 C1 O2 124.5(18) 1_555 1_555 1_555
C3 C1 O3 117.5(19) 1_555 1_555 1_555
C3 C1 O2 116.8(15) 1_555 1_555 1_555
O3 C1 C3 139.6(16) 11_665 1_555 1_555
C5 C2 O1 118.5(9) 1_555 1_555 1_555
C3 C2 C5 116.4939(7) 1_555 1_555 1_555
C3 C2 O1 125.0(9) 1_555 1_555 1_555
C2 C3 C4 119.0714(7) 1_555 1_555 1_555
C1 C3 C2 124.5(8) 1_555 1_555 1_555
C1 C3 C4 116.3(8) 1_555 1_555 1_555
C3 C4 H2 118.6024(7) 1_555 1_555 1_555
C3 C4 C3 122.7947(15) 3_665 1_555 1_555
C2 C5 H1 116.9755(7) 3_665 1_555 1_555
C2 C5 C2 126.0038(14) 1_555 1_555 3_665

# start Validation Reply Form
_vrf_PLAT602__Zn2m-dobdc         
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check 
RESPONSE: The material is a permanently porous metal-organic framework activated to remove solvent molecules then sealed under N2 and partial vacuum
;
_vrf_PLAT902__Zn2m-dobdc         
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: The structure is solved from powder data
;
_vrf_PLAT341__Zn2m-dobdc         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.  
RESPONSE: The structure is solved from powder data
;
# end Validation Reply Form

#######	End powder crystal structure	#######


#######	Begin powder diffraction data	#######
_pd_calc_method                  Rietveld

loop_
_pd_phase_id
_pd_phase_block_id
_pd_phase_mass_%
1 0 100


loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_proc_ls_weight
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
5.000000 91446.000000 0.000011 96230.253917 0.000000
5.010000 90952.000000 0.000011 96090.494243 0.000000
5.020000 91254.000000 0.000011 95956.614346 0.000000
5.030000 90358.000000 0.000011 95830.460324 0.000000
5.040000 90809.000000 0.000011 95715.354066 0.000000
5.050000 90981.000000 0.000011 95618.670810 0.000000
5.060000 90652.000000 0.000011 95568.532914 0.000000
5.070000 89926.000000 0.000011 95562.103567 0.000000
5.080000 89893.000000 0.000011 95407.035832 0.000000
5.090000 89741.000000 0.000011 95252.804883 0.000000
5.100000 89446.000000 0.000011 95099.418918 0.000000
5.110000 88911.000000 0.000011 94946.886415 0.000000
5.120000 88857.000000 0.000011 94795.216143 0.000000
5.130000 88775.000000 0.000011 94644.417174 0.000000
5.140000 88302.000000 0.000011 94494.498891 0.000000
5.150000 87981.000000 0.000011 94345.471003 0.000000
5.160000 87913.000000 0.000011 94197.343553 0.000000
5.170000 87886.000000 0.000011 94050.126933 0.000000
5.180000 87883.000000 0.000011 93903.831895 0.000000
5.190000 87289.000000 0.000011 93758.469565 0.000000
5.200000 86720.000000 0.000012 93614.051459 0.000000
5.210000 87232.000000 0.000011 93470.589495 0.000000
5.220000 87164.000000 0.000011 93328.096009 0.000000
5.230000 86838.000000 0.000012 93186.583771 0.000000
5.240000 86094.000000 0.000012 93046.066003 0.000000
5.250000 86570.000000 0.000012 92906.556394 0.000000
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5.300000 85797.000000 0.000012 92224.645037 0.000000
5.310000 85540.000000 0.000012 92091.500505 0.000000
5.320000 85041.000000 0.000012 91959.474721 0.000000
5.330000 84851.000000 0.000012 91828.585853 0.000000
5.340000 84814.000000 0.000012 91698.852740 0.000000
5.350000 84628.000000 0.000012 91570.294914 0.000000
5.360000 84183.000000 0.000012 91442.932633 0.000000
5.370000 84736.000000 0.000012 91316.786905 0.000000
5.380000 83998.000000 0.000012 91191.879530 0.000000
5.390000 84011.000000 0.000012 91068.233123 0.000000
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5.410000 84481.000000 0.000012 90824.818000 0.000000
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5.430000 83650.000000 0.000012 90586.740263 0.000000
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5.530000 82737.000000 0.000012 89484.542265 0.000000
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49.810000 26414.000000 0.000038 26830.878171 0.000000
49.820000 26429.000000 0.000038 26631.664157 0.000000
49.830000 26009.000000 0.000038 26393.902453 0.000000
49.840000 25464.000000 0.000039 26136.457710 0.000000
49.850000 24801.000000 0.000040 25872.617637 0.000000
49.860000 24619.000000 0.000041 25609.419234 0.000000
49.870000 24128.000000 0.000041 25347.877852 0.000000
49.880000 23532.000000 0.000042 25083.992154 0.000000
49.890000 23446.000000 0.000043 24810.516128 0.000000
49.900000 23136.000000 0.000043 24519.393759 0.000000
49.910000 22610.000000 0.000044 24204.423356 0.000000
49.920000 22249.000000 0.000045 23863.388674 0.000000
49.930000 21816.000000 0.000046 23498.921901 0.000000
49.940000 21734.000000 0.000046 23117.889945 0.000000
49.950000 21034.000000 0.000048 22729.778094 0.000000
49.960000 20816.000000 0.000048 22344.873200 0.000000
49.970000 20179.000000 0.000050 21972.869019 0.000000
49.980000 19858.000000 0.000050 21622.103676 0.000000
49.990000 19731.000000 0.000051 21299.326530 0.000000
50.000000 19236.000000 0.000052 21009.783367 0.000000
#######	End powder diffraction data	#######
