# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_EHU-30-NH2(Zr)
_database_code_depnum_ccdc_archive 'CCDC 2097728'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source, STFC, UKRI
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
poly[hexakis(mu4-2-aminobenzene-1,4-dicarboxylate)tetrahydroxidotetraoxidohexazirconium(IV)]  
;

_chemical_formula_moiety         'C48 H30 N6 O32 Zr6'
_chemical_formula_sum            'C48 H30 N6 O32 Zr6'
_chemical_formula_weight         1750.1
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'powder on off-cut Si'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat
_pd_char_colour                  yellow
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.13616
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_wavelength     1.540596
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        2.98891602
_pd_proc_ls_prof_wR_factor       3.91872264
_pd_proc_ls_prof_wR_expected     2.59569011
_refine_ls_goodness_of_fit_all   1.50970358
_refine_ls_R_factor_all          0.97230818
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           NH2-EHU-30(Zr)_Xray
_cell_length_a                   14.7044(12)
_cell_length_b                   14.7044(12)
_cell_length_c                   27.320(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5115.7(15)
_symmetry_space_group_name_H-M   'P 63/m m c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 12 0.8336(6) -0.0832(3) 0.0505(5) 1 0.5(2)
O1 O 12 0.820(4) -0.0901(18) -0.032(4) 1 6.4(8)
O2 O 4 1 0 0.066(6) 1 6.4(8)
C1_1 C 24 0.515(3) -0.063(5) 0.034(2) 1 6.4(8)
O5_1 O 24 0.707(7) -0.060(8) 0.033(2) 1 6.4(8)
H1_1 H 24 0.526(5) -0.111(7) 0.061(3) 0.75 7.7(9)
N1_1 N 24 0.530(5) -0.127(8) 0.070(3) 0.25 7.7(9)
H5_1a H 24 0.468(7) -0.175(10) 0.096(4) 0.25 7.7(9)
H5_1b H 24 0.604(6) -0.128(9) 0.070(3) 0.25 7.7(9)
C3_1b C 12 0.5948(13) 0 0 1 6.4(8)
C4_1b C 12 0.696(3) 0 0 1 6.4(8)
C1_2 C 24 0.815(4) -0.205(3) 0.2243(13) 1 6.4(8)
O5_2 O 24 0.851(9) -0.159(9) 0.123(4) 1 6.4(8)
H1_2 H 24 0.758(5) -0.191(5) 0.2048(17) 0.75 7.7(9)
N1_2 N 24 0.739(5) -0.187(6) 0.1984(19) 0.25 7.7(9)
H5_2a H 24 0.746(7) -0.174(7) 0.1590(19) 0.25 7.7(9)
H5_2b H 24 0.675(6) -0.187(9) 0.218(2) 0.25 7.7(9)
C3_2b C 12 0.898(3) -0.205(6) 0.19857261(9) 1 6.4(8)
C4_2b C 12 0.907(6) -0.186(12) 0.1461(3) 1 6.4(8)


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
_geom_bond_publ_flag
Zr1 O1 2.26(11) . . no
Zr1 O5_1 2.11(12) . . no
Zr1 O2 2.16(4) . . no
Zr1 O5_2 2.35(12) . . no
Zr1 O1 2.27(3) . 8_555 no
Zr1 O1 2.27(5) . 10_645 no
Zr1 O5_1 2.11(13) . 24_545 no
Zr1 O5_2 2.35(13) . 24_545 no
O5_1 C4_1B 1.33(9) . . no
O5_2 C4_2B 1.25(17) . . no
N1_1 C1_1 1.45(11) . . no
N1_2 N1_2 1.66(13) . 24_545 no
N1_2 C1_2 1.45(10) . . no
N1_1 H5_1B 1.10(15) . . no
N1_1 H5_1A 1.09(15) . . no
C1_1 C1_1 1.37(11) . 20_655 no
C1_1 C3_1B 1.42(6) . . no
C3_1B C4_1B 1.49(5) . . no
N1_2 H5_2A 1.09(8) . . no
N1_2 H5_2B 1.08(13) . . no
C1_2 C3_2B 1.41(8) . . no
C1_2 C1_2 1.40(5) . 16_555 no
C3_2B C4_2B 1.45(4) . . no
C1_1 H1_1 1.09(10) . . no
C1_2 H1_2 1.10(9) . . no

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
_geom_angle_publ_flag
O1 Zr1 O5_1 74(2) . . . no
O1 Zr1 O2 106(4) . . . no
O1 Zr1 O5_2 148(3) . . . no
O1 Zr1 O1 79(3) . . 8_555 no
O1 Zr1 O1 79(3) . . 10_645 no
O1 Zr1 O5_1 73.5(19) . . 24_545 no
O1 Zr1 O5_2 148(4) . . 24_545 no
O5_1 Zr1 O2 143(3) . . . no
O5_1 Zr1 O5_2 126(4) . . . no
O1 Zr1 O5_1 76(3) 8_555 . . no
O1 Zr1 O5_1 144(3) 10_645 . . no
O5_1 Zr1 O5_1 74(5) . . 24_545 no
O5_1 Zr1 O5_2 87(4) . . 24_545 no
O2 Zr1 O5_2 75(5) . . . no
O1 Zr1 O2 68(2) 8_555 . . no
O1 Zr1 O2 68(2) 10_645 . . no
O5_1 Zr1 O2 143(4) 24_545 . . no
O2 Zr1 O5_2 75(5) . . 24_545 no
O1 Zr1 O5_2 128(4) 8_555 . . no
O1 Zr1 O5_2 72(4) 10_645 . . no
O5_1 Zr1 O5_2 87(4) 24_545 . . no
O5_2 Zr1 O5_2 64(5) . . 24_545 no
O1 Zr1 O1 122(2) 8_555 . 10_645 no
O1 Zr1 O5_1 144(4) 8_555 . 24_545 no
O1 Zr1 O5_2 72(4) 8_555 . 24_545 no
O1 Zr1 O5_1 76(4) 10_645 . 24_545 no
O1 Zr1 O5_2 128(5) 10_645 . 24_545 no
O5_1 Zr1 O5_2 126(4) 24_545 . 24_545 no
Zr1 O1 Zr1 100(3) . . 8_555 no
Zr1 O1 Zr1 100(3) . . 10_645 no
Zr1 O1 Zr1 108(3) 8_555 . 10_645 no
Zr1 O5_1 C4_1B 132(7) . . . no
Zr1 O2 Zr1 116(3) . . 3_645 no
Zr1 O2 Zr1 116(3) . . 5_765 no
Zr1 O2 Zr1 116(3) 3_645 . 5_765 no
Zr1 O5_2 C4_2B 145(10) . . . no
N1_2 N1_2 C1_2 125(6) 24_545 . . no
C1_1 C1_1 C3_1B 120(5) 20_655 . . no
N1_1 C1_1 C1_1 118(6) . . 20_655 no
N1_1 C1_1 C3_1B 122(5) . . . no
H5_1A N1_1 H5_1B 120(12) . . . no
C1_1 N1_1 H5_1A 121(10) . . . no
C1_1 N1_1 H5_1B 119(9) . . . no
C1_1 C3_1B C1_1 120(5) . . 8_555 no
C1_1 C3_1B C4_1B 120(4) 8_555 . . no
H5_2A N1_2 H5_2B 120(10) . . . no
N1_2 N1_2 H5_2A 83(7) 24_545 . . no
C1_2 N1_2 H5_2A 120(9) . . . no
C1_2 N1_2 H5_2B 120(6) . . . no
N1_2 N1_2 H5_2B 64(8) 24_545 . . no
C1_1 C3_1B C4_1B 120(2) . . . no
O5_1 C4_1B C3_1B 117(5) . . . no
O5_1 C4_1B O5_1 126(9) . . 8_555 no
O5_1 C4_1B C3_1B 117(7) 8_555 . . no
N1_2 C1_2 C3_2B 120(4) . . . no
N1_2 C1_2 C1_2 119(5) . . 16_555 no
C1_2 C1_2 C3_2B 120(5) 16_555 . . no
C1_2 C3_2B C4_2B 119(6) . . . no
C1_2 C3_2B C1_2 120(3) . . 20_755 no
C1_2 C3_2B C4_2B 120(7) 20_755 . . no
O5_2 C4_2B O5_2 110(10) . . 20_755 no
O5_2 C4_2B C3_2B 123(10) 20_755 . . no
O5_2 C4_2B C3_2B 123(10) . . . no
C3_1B C1_1 H1_1 122(7) . . . no
C1_1 C1_1 H1_1 118(7) 20_655 . . no
C3_2B C1_2 H1_2 120(4) . . . no
C1_2 C1_2 H1_2 119(6) 16_555 . . no

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
5.00000 2776.00000 2651.75725
5.01980 2650.00000 2672.14866
5.03960 2644.00000 2689.22870
5.05940 2745.00000 2703.37177
5.07920 2721.00000 2714.92560
5.09910 2687.00000 2724.25450
5.11890 2658.00000 2731.56517
5.13870 2759.00000 2737.18465
5.15850 2688.00000 2741.36768
5.17830 2711.00000 2744.34934
5.19810 2704.00000 2746.34529
5.21790 2803.00000 2747.55332
5.23770 2666.00000 2748.15442
5.25750 2652.00000 2748.31375
5.27730 2757.00000 2748.18165
5.29720 2779.00000 2747.89280
5.31700 2729.00000 2747.57410
5.33680 2723.00000 2747.33537
5.35660 2807.00000 2747.27625
5.37640 2734.00000 2747.48576
5.39620 2745.00000 2748.04296
5.41600 2817.00000 2749.01765
5.43580 2806.00000 2750.47116
5.45560 2815.00000 2752.45687
5.47540 2890.00000 2755.02083
5.49530 2742.00000 2758.21992
5.51510 2817.00000 2762.05555
5.53490 2716.00000 2766.56956
5.55470 2815.00000 2771.78431
5.57450 2816.00000 2777.71753
5.59430 2875.00000 2784.38283
5.61410 2906.00000 2791.79031
5.63390 2823.00000 2799.94644
5.65370 2787.00000 2808.85432
5.67350 2843.00000 2818.51582
5.69330 2730.00000 2828.93043
5.71320 2851.00000 2840.15376
5.73300 2822.00000 2852.06945
5.75280 2896.00000 2864.72783
5.77260 2938.00000 2878.12411
5.79240 2820.00000 2892.25351
5.81220 2903.00000 2907.11166
5.83200 2933.00000 2922.69504
5.85180 2942.00000 2939.00141
5.87160 2940.00000 2956.03042
5.89140 2954.00000 2973.78402
5.91130 2871.00000 2992.36180
5.93110 3006.00000 3011.58689
5.95090 3026.00000 3031.56338
5.97070 3072.00000 3052.30964
5.99050 3112.00000 3073.85066
6.01030 2973.00000 3096.21932
6.03010 3063.00000 3119.45788
6.04990 3095.00000 3143.61996
6.06970 3084.00000 3168.77221
6.08960 3223.00000 3195.13264
6.10940 3089.00000 3222.54562
6.12920 3253.00000 3251.27240
6.14900 3254.00000 3281.48075
6.16880 3159.00000 3313.38441
6.18860 3339.00000 3347.25830
6.20840 3429.00000 3383.45976
6.22820 3437.00000 3422.45721
6.24800 3468.00000 3464.86790
6.26780 3515.00000 3511.50569
6.28770 3559.00000 3563.70771
6.30750 3660.00000 3622.33888
6.32730 3783.00000 3689.34678
6.34710 3985.00000 3766.72143
6.36690 3949.00000 3856.56828
6.38670 4145.00000 3960.82092
6.40650 4159.00000 4080.91911
6.42630 4342.00000 4217.50594
6.44610 4397.00000 4370.03310
6.46590 4651.00000 4536.03891
6.48580 4603.00000 4710.77730
6.50560 4748.00000 4881.95097
6.52540 4814.00000 5033.88919
6.54520 5011.00000 5146.32223
6.56500 4983.00000 5203.96639
6.58480 5162.00000 5208.57089
6.60460 5157.00000 5182.26628
6.62440 5114.00000 5156.20271
6.64420 5157.00000 5156.04042
6.66400 5240.00000 5196.82394
6.68380 5290.00000 5286.18844
6.70370 5535.00000 5430.08971
6.72350 5763.00000 5633.56789
6.74330 6069.00000 5906.81063
6.76310 6341.00000 6264.46880
6.78290 6736.00000 6727.45952
6.80270 7342.00000 7323.78423
6.82250 8152.00000 8088.11484
6.84230 8931.00000 9058.90830
6.86210 10162.00000 10272.23656
6.88190 11689.00000 11753.37071
6.90180 13561.00000 13517.22121
6.92160 15561.00000 15524.01306
6.94140 18136.00000 17714.37862
6.96120 20470.00000 19951.92335
6.98100 22258.00000 21997.55452
7.00080 23587.00000 23493.27081
7.02060 23918.00000 24025.26515
7.04040 22806.00000 23320.30521
7.06020 21372.00000 21473.91493
7.08000 18835.00000 18947.50072
7.09990 16458.00000 16273.35074
7.11970 13998.00000 13851.85109
7.13950 11856.00000 11822.24803
7.15930 10228.00000 10196.59588
7.17910 8722.00000 8925.48858
7.19890 7760.00000 7942.65305
7.21870 7056.00000 7184.36888
7.23850 6371.00000 6596.45074
7.25830 6035.00000 6135.83417
7.27820 5600.00000 5768.04024
7.29800 5259.00000 5472.99906
7.31780 5335.00000 5231.16641
7.33760 5006.00000 5030.15153
7.35740 5116.00000 4861.09642
7.37720 4757.00000 4717.50376
7.39700 4752.00000 4594.52469
7.41680 4577.00000 4488.45902
7.43660 4634.00000 4396.45713
7.45640 4588.00000 4316.27745
7.47630 4473.00000 4245.79766
7.49610 4369.00000 4184.34687
7.51590 4315.00000 4130.40049
7.53570 4191.00000 4083.04696
7.55550 4049.00000 4041.54986
7.57530 3965.00000 4005.28518
7.59510 4109.00000 3973.69299
7.61490 4031.00000 3946.22435
7.63470 3946.00000 3922.28764
7.65450 3910.00000 3901.19515
7.67440 3897.00000 3882.02138
7.69420 3812.00000 3863.97325
7.71400 3908.00000 3845.85344
7.73380 3765.00000 3826.65352
7.75360 3839.00000 3805.72166
7.77340 3721.00000 3783.00693
7.79320 3679.00000 3759.07298
7.81300 3580.00000 3734.83611
7.83280 3712.00000 3711.20193
7.85260 3566.00000 3688.81944
7.87240 3595.00000 3668.02506
7.89230 3614.00000 3648.81349
7.91210 3618.00000 3631.32079
7.93190 3627.00000 3615.30756
7.95170 3671.00000 3600.61201
7.97150 3562.00000 3587.07574
7.99130 3609.00000 3574.55195
8.01110 3517.00000 3562.91103
8.03090 3542.00000 3552.04123
8.05070 3368.00000 3541.84762
8.07050 3529.00000 3532.25037
8.09040 3599.00000 3523.13731
8.11020 3489.00000 3514.54539
8.13000 3525.00000 3506.37998
8.14980 3562.00000 3498.60196
8.16960 3600.00000 3491.17859
8.18940 3455.00000 3484.08155
8.20920 3455.00000 3477.28595
8.22900 3452.00000 3470.77207
8.24880 3513.00000 3464.52220
8.26870 3455.00000 3458.49141
8.28850 3445.00000 3452.72763
8.30830 3420.00000 3447.18863
8.32810 3326.00000 3441.86522
8.34790 3445.00000 3436.74950
8.36770 3485.00000 3431.83533
8.38750 3498.00000 3427.11770
8.40730 3418.00000 3422.59307
8.42710 3429.00000 3418.25922
8.44690 3529.00000 3414.11510
8.46680 3549.00000 3410.14163
8.48660 3485.00000 3406.38017
8.50640 3490.00000 3402.81329
8.52620 3379.00000 3399.44520
8.54600 3522.00000 3396.28169
8.56580 3380.00000 3393.33005
8.58560 3528.00000 3390.59911
8.60540 3390.00000 3388.09960
8.62520 3350.00000 3385.84402
8.64500 3400.00000 3383.84708
8.66490 3379.00000 3382.11830
8.68470 3385.00000 3380.69343
8.70450 3319.00000 3379.58594
8.72430 3279.00000 3378.82108
8.74410 3356.00000 3378.42765
8.76390 3405.00000 3378.43830
8.78370 3415.00000 3378.89018
8.80350 3394.00000 3379.82525
8.82330 3415.00000 3381.29114
8.84310 3421.00000 3383.34205
8.86300 3350.00000 3386.05637
8.88280 3277.00000 3389.47411
8.90260 3336.00000 3393.69131
8.92240 3387.00000 3398.80406
8.94220 3290.00000 3404.89986
8.96200 3214.00000 3412.10704
8.98180 3339.00000 3420.56522
9.00160 3368.00000 3430.43840
9.02140 3372.00000 3441.92281
9.04120 3311.00000 3455.25603
9.06110 3360.00000 3470.78683
9.08090 3409.00000 3488.49181
9.10070 3403.00000 3508.89165
9.12050 3410.00000 3532.38278
9.14030 3459.00000 3559.42652
9.16010 3351.00000 3590.55910
9.17990 3535.00000 3626.40135
9.19970 3533.00000 3667.66879
9.21950 3509.00000 3715.18115
9.23930 3716.00000 3769.86916
9.25920 3698.00000 3833.13856
9.27900 3865.00000 3905.47296
9.29880 3946.00000 3988.42763
9.31860 4006.00000 4083.28804
9.33840 4096.00000 4191.30356
9.35820 4283.00000 4313.55270
9.37800 4439.00000 4450.73321
9.39780 4611.00000 4602.85739
9.41760 4824.00000 4768.84463
9.43740 5098.00000 4946.02898
9.45720 5153.00000 5129.64445
9.47710 5452.00000 5313.30706
9.49690 5638.00000 5485.29619
9.51670 5796.00000 5634.54585
9.53650 6058.00000 5748.15558
9.55630 6172.00000 5814.30553
9.57610 6197.00000 5824.66784
9.59590 6008.00000 5776.50263
9.61570 6007.00000 5673.56398
9.63550 5672.00000 5525.31946
9.65530 5642.00000 5344.74764
9.67520 5192.00000 5144.57865
9.69500 5045.00000 4939.19842
9.71480 4812.00000 4737.13786
9.73460 4585.00000 4544.88913
9.75440 4444.00000 4366.25518
9.77420 4248.00000 4202.97605
9.79400 4100.00000 4055.37701
9.81380 4034.00000 3922.90616
9.83360 3916.00000 3804.51411
9.85340 3792.00000 3698.84622
9.87330 3706.00000 3604.15901
9.89310 3655.00000 3520.05311
9.91290 3536.00000 3444.82307
9.93270 3414.00000 3377.35587
9.95250 3493.00000 3316.65799
9.97230 3324.00000 3261.85337
9.99210 3304.00000 3212.17653
10.01190 3249.00000 3166.96292
10.03170 3279.00000 3125.64049
10.05150 3170.00000 3087.72088
10.07140 3190.00000 3052.61050
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65.79690 345.00000 337.28432
65.81670 391.00000 337.79415
65.83650 382.00000 338.42749
65.85630 315.00000 339.18005
65.87610 356.00000 340.04367
65.89590 354.00000 341.00577
65.91570 354.00000 342.04788
65.93560 351.00000 343.15379
65.95540 349.00000 344.27916
65.97520 383.00000 345.39850
65.99500 365.00000 346.46736
66.01480 324.00000 347.44285
66.03460 362.00000 348.28496
66.05440 342.00000 348.96042
66.07420 359.00000 349.45764
66.09400 355.00000 349.76038
66.11390 347.00000 349.91490
66.13370 348.00000 349.93065
66.15350 339.00000 349.84161
66.17330 366.00000 349.68173
66.19310 318.00000 349.48313
66.21290 364.00000 349.27635
66.23270 382.00000 349.08761
66.25250 354.00000 348.93936
66.27230 352.00000 348.84924
66.29210 353.00000 348.82961
66.31200 284.00000 348.88767
66.33180 384.00000 349.02455
66.35160 377.00000 349.23641
66.37140 352.00000 349.51472
66.39120 375.00000 349.84684
66.41100 375.00000 350.21714
66.43080 323.00000 350.60860
66.45060 339.00000 351.00482
66.47040 376.00000 351.39180
66.49020 359.00000 351.76147
66.51000 387.00000 352.12260
66.52990 359.00000 352.47797
66.54970 370.00000 352.83534
66.56950 350.00000 353.21035
66.58930 378.00000 353.61748
66.60910 357.00000 354.07038
66.62890 339.00000 354.58113
66.64870 328.00000 355.15978
66.66850 385.00000 355.81416
66.68830 378.00000 356.54973
66.70820 370.00000 357.37347
66.72800 377.00000 358.27749
66.74780 382.00000 359.26231
66.76760 365.00000 360.32120
66.78740 343.00000 361.44346
66.80720 366.00000 362.61393
66.82700 351.00000 363.81239
66.84680 354.00000 365.01288
66.86660 369.00000 366.18353
66.88640 400.00000 367.28591
66.90630 347.00000 368.28352
66.92610 360.00000 369.12194
66.94590 345.00000 369.76712
66.96570 337.00000 370.18991
66.98550 361.00000 370.37686
67.00530 367.00000 370.33272
67.02510 386.00000 370.07888
67.04490 350.00000 369.64839
67.06470 365.00000 369.07958
67.08450 365.00000 368.41083
67.10440 341.00000 367.67150
67.12420 361.00000 366.89860
67.14400 360.00000 366.10935
67.16380 356.00000 365.31909
67.18360 376.00000 364.53762
67.20340 397.00000 363.76992
67.22320 349.00000 363.01631
67.24300 343.00000 362.27494
67.26280 350.00000 361.53901
67.28260 357.00000 360.79926
67.30250 357.00000 360.03968
67.32230 389.00000 359.25288
67.34210 352.00000 358.41734
67.36190 373.00000 357.51293
67.38170 351.00000 356.51806
67.40150 353.00000 355.41154
67.42130 335.00000 354.17551
67.44110 320.00000 352.79879
67.46090 355.00000 351.27976
67.48070 347.00000 349.62752
67.50050 314.00000 347.86072
67.52040 333.00000 345.99502
67.54020 335.00000 344.07687
67.56000 363.00000 342.12408
67.57980 341.00000 340.16018
67.59960 317.00000 338.20350
67.61940 321.00000 336.26946
67.63920 347.00000 334.36645
67.65900 305.00000 332.49916
67.67880 325.00000 330.66806
67.69870 315.00000 328.86045
67.71850 351.00000 327.08656
67.73830 335.00000 325.32467
67.75810 308.00000 323.55787
67.77790 303.00000 321.76581
67.79770 300.00000 319.92680
67.81750 321.00000 318.02115
67.83730 312.00000 316.03500
67.85710 297.00000 313.96368
67.87690 298.00000 311.81312
67.89680 306.00000 309.58779
67.91660 324.00000 307.33228
67.93640 336.00000 305.06148
67.95620 318.00000 302.80125
67.97600 295.00000 300.57553
67.99580 295.00000 298.40540
68.01560 315.00000 296.30872
68.03540 329.00000 294.30193
68.05520 332.00000 292.39710
68.07500 299.00000 290.60903
68.09480 298.00000 288.94735
68.11470 332.00000 287.41496
68.13450 303.00000 286.03711
68.15430 284.00000 284.81502
68.17410 305.00000 283.75728
68.19390 303.00000 282.87209
68.21370 281.00000 282.16220
68.23350 279.00000 281.64477
68.25330 291.00000 281.31864
68.27310 262.00000 281.18611
68.29300 317.00000 281.24738
68.31280 311.00000 281.49709
68.33260 276.00000 281.92604
68.35240 299.00000 282.51949
68.37220 274.00000 283.25595
68.39200 285.00000 284.10599
68.41180 284.00000 285.03067
68.43160 264.00000 285.98093
68.45140 288.00000 286.89556
68.47120 305.00000 287.70668
68.49110 297.00000 288.34007
68.51090 309.00000 288.71641
68.53070 298.00000 288.77797
68.55050 334.00000 288.48677
68.57030 282.00000 287.83560
68.59010 260.00000 286.84946
68.60990 315.00000 285.58014
68.62970 287.00000 284.09616
68.64950 289.00000 282.47180
68.66930 254.00000 280.77821
68.68910 297.00000 279.07803
68.70900 276.00000 277.41507
68.72880 283.00000 275.84735
68.74860 264.00000 274.39794
68.76840 276.00000 273.08940
68.78820 282.00000 271.94093
68.80800 276.00000 270.96230
68.82780 253.00000 270.15970
68.84760 267.00000 269.53502
68.86740 271.00000 269.08633
68.88730 280.00000 268.80741
68.90710 263.00000 268.69261
68.92690 297.00000 268.72942
68.94670 263.00000 268.90498
68.96650 282.00000 269.20465
68.98630 237.00000 269.61237
69.00610 271.00000 270.11087
69.02590 273.00000 270.68171
69.04570 270.00000 271.30517
69.06550 273.00000 271.95998
69.08540 269.00000 272.62513
69.10520 280.00000 273.27004
69.12500 276.00000 273.86839
69.14480 278.00000 274.38975
69.16460 267.00000 274.80359
69.18440 248.00000 275.08222
69.20420 297.00000 275.20427
69.22400 274.00000 275.15776
69.24380 287.00000 274.94114
69.26360 258.00000 274.56126
69.28350 258.00000 274.02544
69.30330 252.00000 273.37910
69.32310 229.00000 272.62966
69.34290 279.00000 271.79535
69.36270 276.00000 270.88666
69.38250 265.00000 269.93291
69.40230 261.00000 268.93524
69.42210 276.00000 267.90351
69.44190 209.00000 266.84326
69.46170 263.00000 265.75865
69.48160 262.00000 264.64729
69.50140 268.00000 263.52293
69.52120 280.00000 262.38215
69.54100 284.00000 261.22698
69.56080 278.00000 260.05988
69.58060 274.00000 258.88415
69.60040 269.00000 257.70442
69.62020 267.00000 256.52713
69.64000 276.00000 255.36095
69.65980 265.00000 254.21707
69.67960 263.00000 253.10941
69.69950 260.00000 252.04947
69.71930 251.00000 251.06755
69.73910 234.00000 250.18052
69.75890 283.00000 249.41370
69.77870 257.00000 248.79546
69.79850 278.00000 248.35740
69.81830 256.00000 248.13453
69.83810 239.00000 248.16386
69.85790 260.00000 248.49113
69.87780 234.00000 249.15410
69.89760 238.00000 250.22021
69.91740 260.00000 251.73576
69.93720 260.00000 253.76125
69.95700 225.00000 256.35929
69.97680 277.00000 259.60444
69.99660 247.00000 263.56277
####################################################################### 
# 
# 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_EHU-30(Zr)_ND
_database_code_depnum_ccdc_archive 'CCDC 2097730'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source, STFC, UKRI
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
poly[hexakis(mu4-benzene-1,4-dicarboxylate)tetrahydroxidotetraoxidohexazirconium(IV)]  
;

_chemical_formula_moiety         'C48 H18 D6 O32 Zr6'
_chemical_formula_sum            'C48 H18 D6 O32 Zr6'
_chemical_formula_weight         1664.979
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  white
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.10069
_diffrn_ambient_temperature      293
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'GEM instrument at ISIS'
#_diffrn_radiation_wavelength         1.540596
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        0.880729373
_pd_proc_ls_prof_wR_factor       0.854809209
_pd_proc_ls_prof_wR_expected     0.502750281
_refine_ls_goodness_of_fit_all   1.700266
_refine_ls_R_factor_all          0.226847699
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           EHU-30(Zr)_Neutrons
_cell_length_a                   14.669(4)
_cell_length_b                   14.669(4)
_cell_length_c                   26.879(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5009(3)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 12 0.8386(13) -0.0807(7) 0.0476(5) 1 7.2(6)
O1 O 12 0.8241(9) -0.0880(4) -0.0319(4) 1 0.5(4)
O2 O 4 1 0 0.0738(9) 1 0.5(4)
C1_1 C 24 0.5112(3) -0.07200(19) 0.02999261 1 12.2(5)
O5_1 O 24 0.6924(13) -0.0608(10) 0.02730(19) 1 12.2(5)
H1_1 H 24 0.5199(5) -0.1279(3) 0.0532609 0.984(10) 14.6(6)
D1_1 D 24 0.5199(5) -0.1279(3) 0.0532609 0.016(10) 14.6(6)
C3_1b C 12 0.59584(18) 0 0 1 12.2(5)
C4_1b C 12 0.6782(3) 0 0 1 12.2(5)
C1_2 C 24 0.8079(11) -0.221(2) 0.22431(15) 1 12.2(5)
O5_2 O 24 0.843(2) -0.176(3) 0.1208(7) 1 12.2(5)
H1_2 H 24 0.7507(18) -0.208(3) 0.2045(3) 0.516(10) 14.6(6)
D1_2 D 24 0.7507(18) -0.208(3) 0.2045(3) 0.484(10) 14.6(6)
C3_2b C 12 0.8893(10) -0.221(2) 0.198598(3) 1 12.2(5)
C4_2b C 12 0.8986(14) -0.203(3) 0.14461(6) 1 12.2(5)

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
_geom_bond_publ_flag
Zr1 O1 2.145(17) . . no
Zr1 O5_1 2.37(3) . . no
Zr1 O2 2.168(19) . . no
Zr1 O5_2 2.43(3) . . no
Zr1 O1 2.190(11) . 8_555 no
Zr1 O1 2.19(2) . 10_645 no
Zr1 O5_1 2.37(2) . 24_545 no
Zr1 O5_2 2.43(4) . 24_545 no
O5_1 C4_1B 1.250(14) . . no
O5_2 C4_2B 1.25(4) . . no
C1_1 C3_1B 1.413(3) . . no
C1_1 C1_1 1.385(8) . 20_655 no
C3_1B C4_1B 1.208(5) . . no
C1_2 C3_2B 1.38(3) . . no
C1_2 C1_2 1.381(6) . 16_555 no
C3_2B C4_2B 1.469(8) . . no
C1_1 H1_1 1.088(5) . . no
C1_1 D1_1 1.088(5) . . no
C1_2 H1_2 1.09(4) . . no
C1_2 D1_2 1.09(4) . . no

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
_geom_angle_publ_flag
O1 Zr1 O5_1 72.7(6) . . . no
O1 Zr1 O2 113.9(10) . . . no
O1 Zr1 O5_2 143.9(10) . . . no
O1 Zr1 O1 81.1(5) . . 8_555 no
O1 Zr1 O1 81.0(7) . . 10_645 no
O1 Zr1 O5_1 72.7(5) . . 24_545 no
O1 Zr1 O5_2 143.9(12) . . 24_545 no
O5_1 Zr1 O2 144.7(6) . . . no
O5_1 Zr1 O5_2 122.9(11) . . . no
O1 Zr1 O5_1 77.3(7) 8_555 . . no
O1 Zr1 O5_1 143.0(7) 10_645 . . no
O5_1 Zr1 O5_1 70.4(8) . . 24_545 no
O5_1 Zr1 O5_2 82.3(11) . . 24_545 no
O2 Zr1 O5_2 73.5(11) . . . no
O1 Zr1 O2 70.1(6) 8_555 . . no
O1 Zr1 O2 70.1(7) 10_645 . . no
O5_1 Zr1 O2 144.7(9) 24_545 . . no
O2 Zr1 O5_2 73.5(12) . . 24_545 no
O1 Zr1 O5_2 131.7(11) 8_555 . . no
O1 Zr1 O5_2 68.1(9) 10_645 . . no
O5_1 Zr1 O5_2 82.3(10) 24_545 . . no
O5_2 Zr1 O5_2 72.0(13) . . 24_545 no
O1 Zr1 O1 124.2(9) 8_555 . 10_645 no
O1 Zr1 O5_1 143.0(10) 8_555 . 24_545 no
O1 Zr1 O5_2 68.1(11) 8_555 . 24_545 no
O1 Zr1 O5_1 77.3(7) 10_645 . 24_545 no
O1 Zr1 O5_2 131.7(12) 10_645 . 24_545 no
O5_1 Zr1 O5_2 122.9(13) 24_545 . 24_545 no
Zr1 O1 Zr1 98.3(5) . . 8_555 no
Zr1 O1 Zr1 98.3(8) . . 10_645 no
Zr1 O1 Zr1 108.4(9) 8_555 . 10_645 no
Zr1 O5_1 C4_1B 135.0(11) . . . no
Zr1 O2 Zr1 110.0(8) . . 3_645 no
Zr1 O2 Zr1 110.0(9) . . 5_765 no
Zr1 O2 Zr1 110.0(10) 3_645 . 5_765 no
Zr1 O5_2 C4_2B 144(2) . . . no
C1_1 C1_1 C3_1B 120.3(2) 20_655 . . no
C1_1 C3_1B C4_1B 120.34(19) . . . no
C1_1 C3_1B C1_1 119.3(3) . . 8_555 no
C1_1 C3_1B C4_1B 120.3(2) 8_555 . . no
O5_1 C4_1B C3_1B 121.6(8) . . . no
O5_1 C4_1B O5_1 116.9(13) . . 8_555 no
O5_1 C4_1B C3_1B 121.6(10) 8_555 . . no
C1_2 C1_2 C3_2B 120.0(17) 16_555 . . no
C1_2 C3_2B C4_2B 119.6(18) . . . no
C1_2 C3_2B C1_2 120.0(8) . . 20_755 no
C1_2 C3_2B C4_2B 119.6(19) 20_755 . . no
O5_2 C4_2B C3_2B 123(2) . . . no
O5_2 C4_2B O5_2 109(3) . . 20_755 no
O5_2 C4_2B C3_2B 123(3) 20_755 . . no
C3_1B C1_1 H1_1 120.1(5) . . . no
C3_1B C1_1 D1_1 120.1(5) . . . no
C1_1 C1_1 H1_1 119.6(4) 20_655 . . no
C1_1 C1_1 D1_1 119.6(4) 20_655 . . no
C3_2B C1_2 H1_2 119.9(12) . . . no
C3_2B C1_2 D1_2 119.9(12) . . . no
C1_2 C1_2 H1_2 119(2) 16_555 . . no
C1_2 C1_2 D1_2 119(2) 16_555 . . no
####################################################################### 
# 
# 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_EHU-30(Zr)_D2O_ND
_database_code_depnum_ccdc_archive 'CCDC 2097732'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source, STFC, UKRI
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
poly[hexakis(mu4-benzene-1,4-dicarboxylate)tetrahydroxidotetraoxidohexazirconium(IV)]  
;

_chemical_formula_moiety         'C48 H3.24 D20.76 O32 Zr6, 7.98(D2O)'
_chemical_formula_sum            'C48 H3.24 D36.72 O39.98 Zr6'
_chemical_formula_weight         1840.737
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  white
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.18231
_diffrn_ambient_temperature      293
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'GEM instrument at ISIS'
#_diffrn_radiation_wavelength         1.540596
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        0.485597481
_pd_proc_ls_prof_wR_factor       0.449000052
_pd_proc_ls_prof_wR_expected     0.34680793
_refine_ls_goodness_of_fit_all   1.2946649
_refine_ls_R_factor_all          0.178233129
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           EHU-30(Zr)_D2O_Neutrons
_cell_length_a                   14.733(10)
_cell_length_b                   14.733(10)
_cell_length_c                   26.949(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5066(7)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 12 0.839(3) -0.0805(17) 0.0516(15) 1 4.8(9)
O1 O 12 0.837(2) -0.0813(11) -0.0282(13) 1 0.5(8)
O2 O 4 1 0 0.075(3) 1 0.5(8)
C1_1 C 24 0.5318(6) -0.0315(12) 0.0427(2) 1 5.0(5)
O5_1 O 24 0.720(2) -0.029(2) 0.0389(5) 1 5.0(5)
H1_1 H 24 0.5564(11) -0.056(2) 0.0758(4) 0.24(2) 6.0(6)
D1_1 D 24 0.5564(11) -0.056(2) 0.0758(4) 0.76(2) 6.0(6)
C3_1b C 12 0.5953(5) 0 0 1 5.0(5)
C4_1b C 12 0.6937(10) 0 0 1 5.0(5)
C1_2 C 24 0.819(2) -0.199(4) 0.2243(3) 1 5.0(5)
O5_2 O 24 0.852(4) -0.155(5) 0.1248(14) 1 5.0(5)
H1_2 H 24 0.762(3) -0.186(6) 0.2046(5) 0.03(2) 6.0(6)
D1_2 D 24 0.762(3) -0.186(6) 0.2046(5) 0.97(2) 6.0(6)
C3_2b C 12 0.900(2) -0.199(4) 0.198606(7) 1 5.0(5)
C4_2b C 12 0.910(3) -0.181(6) 0.14540(14) 1 5.0(5)
O1_w1b O 12 0.212(3) 0.788(3) 0.491(3) 0.46(2) 1.0(19)
D1_w1 D 24 0.243(13) 0.847(7) 0.469(5) 0.231(12) 1.0(19)
D2_w1 D 24 0.137(4) 0.750(12) 0.488(7) 0.231(12) 1.0(19)
O1_w2b O 12 -0.022(6) 0.489(3) 0.849(2) 0.57(3) 1.0(13)
D1_w2 D 24 -0.01(5) 0.554(18) 0.862(11) 0.286(14) 1.0(13)
D2_w2 D 24 0.013(11) 0.50(2) 0.817(3) 0.286(14) 1.0(13)
O1_w3 O 12 0.6666667 0.3333333 0.0568(19) 0.30(2) 1(2)
D1_w3 D 24 0.61(5) 0.29(3) 0.08(2) 0.101(7) 1(2)
D2_w3 D 24 0.72(3) 0.396(16) 0.075(17) 0.101(7) 1(2)

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
_geom_bond_publ_flag
Zr1 O1 2.15(5) . . no
Zr1 O5_1 2.26(5) . . no
Zr1 O2 2.15(5) . . no
Zr1 O5_2 2.31(6) . . no
Zr1 O1 2.16(3) . 8_555 no
Zr1 O1 2.16(5) . 10_645 no
Zr1 O5_1 2.26(4) . 24_545 no
Zr1 O5_2 2.31(6) . 24_545 no
O5_1 C4_1B 1.26(2) . . no
O5_2 C4_2B 1.23(9) . . no
C1_1 C3_1B 1.407(10) . . no
C1_1 C1_1 1.40(2) . 20_655 no
C3_1B C4_1B 1.450(17) . . no
C1_2 C3_2B 1.39(5) . . no
C1_2 C1_2 1.385(12) . 16_555 no
C3_2B C4_2B 1.452(16) . . no
C1_1 D1_1 1.090(18) . . no
C1_1 H1_1 1.090(18) . . no
C1_2 D1_2 1.09(7) . . no
C1_2 H1_2 1.09(7) . . no

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
_geom_angle_publ_flag
O1 Zr1 O5_1 80.8(17) . . . no
O1 Zr1 O2 108(3) . . . no
O1 Zr1 O5_2 149(2) . . . no
O1 Zr1 O1 73.4(15) . . 8_555 no
O1 Zr1 O1 73.4(17) . . 10_645 no
O1 Zr1 O5_1 80.8(13) . . 24_545 no
O1 Zr1 O5_2 149(2) . . 24_545 no
O5_1 Zr1 O2 133.4(13) . . . no
O5_1 Zr1 O5_2 124(3) . . . no
O1 Zr1 O5_1 70.8(15) 8_555 . . no
O1 Zr1 O5_1 151(2) 10_645 . . no
O5_1 Zr1 O5_1 92.8(19) . . 24_545 no
O5_1 Zr1 O5_2 79(2) . . 24_545 no
O2 Zr1 O5_2 71(3) . . . no
O1 Zr1 O2 68.5(15) 8_555 . . no
O1 Zr1 O2 68.7(18) 10_645 . . no
O5_1 Zr1 O2 133(2) 24_545 . . no
O2 Zr1 O5_2 71(3) . . 24_545 no
O1 Zr1 O5_2 130(2) 8_555 . . no
O1 Zr1 O5_2 78(2) 10_645 . . no
O5_1 Zr1 O5_2 78.7(18) 24_545 . . no
O5_2 Zr1 O5_2 62(2) . . 24_545 no
O1 Zr1 O1 113(2) 8_555 . 10_645 no
O1 Zr1 O5_1 151(2) 8_555 . 24_545 no
O1 Zr1 O5_2 78(2) 8_555 . 24_545 no
O1 Zr1 O5_1 70.6(14) 10_645 . 24_545 no
O1 Zr1 O5_2 130(3) 10_645 . 24_545 no
O5_1 Zr1 O5_2 124(2) 24_545 . 24_545 no
Zr1 O1 Zr1 106.6(16) . . 8_555 no
Zr1 O1 Zr1 107(2) . . 10_645 no
Zr1 O1 Zr1 111(2) 8_555 . 10_645 no
Zr1 O5_1 C4_1B 131.3(19) . . . no
Zr1 O2 Zr1 112(2) . . 3_645 no
Zr1 O2 Zr1 112(2) . . 5_765 no
Zr1 O2 Zr1 112(3) 3_645 . 5_765 no
Zr1 O5_2 C4_2B 140(4) . . . no
C1_1 C1_1 C3_1B 120.0(7) 20_655 . . no
C1_1 C3_1B C4_1B 119.99 . . . no
C1_1 C3_1B C1_1 120.0(10) . . 8_555 no
C1_1 C3_1B C4_1B 120.0(8) 8_555 . . no
O5_1 C4_1B C3_1B 118.4(15) . . . no
O5_1 C4_1B O5_1 123(3) . . 8_555 no
O5_1 C4_1B C3_1B 118.4(19) 8_555 . . no
C1_2 C1_2 C3_2B 120(3) 16_555 . . no
C1_2 C3_2B C4_2B 119(4) . . . no
C1_2 C3_2B C1_2 120.1(16) . . 20_755 no
C1_2 C3_2B C4_2B 120(4) 20_755 . . no
O5_2 C4_2B C3_2B 119(5) . . . no
O5_2 C4_2B O5_2 116(5) . . 20_755 no
O5_2 C4_2B C3_2B 120(5) 20_755 . . no
C3_1B C1_1 D1_1 120.1(15) . . . no
C3_1B C1_1 H1_1 120.1(15) . . . no
C1_1 C1_1 D1_1 119.9(13) 20_655 . . no
C1_1 C1_1 H1_1 119.9(13) 20_655 . . no
C3_2B C1_2 D1_2 120(2) . . . no
C3_2B C1_2 H1_2 120(2) . . . no
C1_2 C1_2 D1_2 119(4) 16_555 . . no
C1_2 C1_2 H1_2 119(4) 16_555 . . no
####################################################################### 
# 
# 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_EHU-30-NH2(Zr)_ND
_database_code_depnum_ccdc_archive 'CCDC 2097733'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source, STFC, UKRI
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
poly[hexakis(mu4-2-aminobenzene-1,4-dicarboxylate)tetrahydroxidotetraoxidohexazirconium(IV)]  
;

_chemical_formula_moiety         'C48 H24.96 D10.08 N6 O32 Zr6'
_chemical_formula_sum            'C48 H24.96 D10.08 N6 O32 Zr6'
_chemical_formula_weight         1765.434
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  yellow
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.16906
_diffrn_ambient_temperature      293
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'GEM instrument at ISIS'
#_diffrn_radiation_wavelength         1.540596
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        0.750496207
_pd_proc_ls_prof_wR_factor       0.671400223
_pd_proc_ls_prof_wR_expected     0.501400171
_refine_ls_goodness_of_fit_all   1.33905064
_refine_ls_R_factor_all          0.483673918
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           NH2-EHU-30(Zr)_Neutrons
_cell_length_a                   14.772(14)
_cell_length_b                   14.772(14)
_cell_length_c                   26.31(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4972(11)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
#D1_1 D  24 0.573(2) -0.023(5) 0.0815(3) 0.00(4) 18.4(14)
#D1_2 D  24 0.739(4) -0.234(7) 0.2035(7) 0.00(7) 18.4(14)
Zr1 Zr 12 0.840(4) -0.0799(18) 0.050(2) 1 15(2)
O1 O 12 0.8312(17) -0.0844(9) -0.0313(16) 1 0.5(7)
O2 O 4 1 0 0.0755(17) 1 0.5(7)
C1_1 C 24 0.5411(13) -0.013(3) 0.04587(17) 1 15.4(12)
O5_1 O 24 0.724(3) -0.011(4) 0.0396(7) 1 15.4(12)
H1_1 H 24 0.573(2) -0.023(5) 0.0815(3) 0.75(4) 18.4(14)
N1_1 N 24 0.582(5) -0.025(5) 0.091(4) 0.25 18.4(14)
H5_1a H 24 0.540(5) -0.035(8) 0.127(4) 0.16(3) 18.4(14)
H5_1b H 24 0.655(5) -0.025(6) 0.091(4) 0.16(3) 18.4(14)
D5_1a D 24 0.540(5) -0.035(8) 0.127(4) 0.09(3) 18.4(14)
D5_1b D 24 0.655(5) -0.025(6) 0.091(4) 0.09(3) 18.4(14)
C3_1b C 12 0.5951(7) 0 0 1 15.4(12)
C4_1b C 12 0.6838(14) 0 0 1 15.4(12)
C1_2 C 24 0.796(3) -0.247(5) 0.2237(4) 1 15.4(12)
O5_2 O 24 0.832(5) -0.201(8) 0.118(2) 1 15.4(12)
H1_2 H 24 0.739(4) -0.234(7) 0.2035(7) 0.75(7) 18.4(14)
N1_2 N 24 0.722(12) -0.230(8) 0.198(4) 0.25 18.4(14)
H5_2a H 24 0.729(12) -0.217(8) 0.157(4) 0.13(4) 18.4(14)
H5_2b H 24 0.658(13) -0.230(10) 0.218(4) 0.13(4) 18.4(14)
D5_2a D 24 0.729(12) -0.217(8) 0.157(4) 0.12(4) 18.4(14)
D5_2b D 24 0.658(13) -0.230(10) 0.218(4) 0.12(4) 18.4(14)
C3_2b C 12 0.877(3) -0.247(5) 0.197358(11) 1 15.4(12)
C4_2b C 12 0.886(4) -0.228(8) 0.1421(2) 1 15.4(12)

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
_geom_bond_publ_flag
Zr1 O1 2.14(7) . . no
Zr1 O5_1 2.41(8) . . no
Zr1 O2 2.15(6) . . no
Zr1 O5_2 2.49(9) . . no
Zr1 O1 2.16(3) . 8_555 no
Zr1 O1 2.16(6) . 10_645 no
Zr1 O5_1 2.41(7) . 24_545 no
Zr1 O5_2 2.49(10) . 24_545 no
O5_1 C4_1B 1.25(4) . . no
O5_2 C4_2B 1.23(11) . . no
N1_1 C1_1 1.38(10) . . no
N1_2 C1_2 1.41(17) . . no
C1_1 C1_1 1.41(6) . 20_655 no
C1_1 C3_1B 1.406(16) . . no
C3_1B C4_1B 1.31(2) . . no
C1_2 C3_2B 1.38(7) . . no
C1_2 C1_2 1.384(15) . 16_555 no
C3_2B C4_2B 1.47(2) . . no
C1_1 H1_1 1.09(3) . . no
C1_2 H1_2 1.09(9) . . no

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
_geom_angle_publ_flag
O1 Zr1 O5_1 82(2) . . . no
O1 Zr1 O2 111(3) . . . no
O1 Zr1 O5_2 136(2) . . . no
O1 Zr1 O1 78.3(19) . . 8_555 no
O1 Zr1 O1 78(2) . . 10_645 no
O1 Zr1 O5_1 81.6(15) . . 24_545 no
O1 Zr1 O5_2 136(3) . . 24_545 no
O5_1 Zr1 O2 128.4(17) . . . no
O5_1 Zr1 O5_2 127(3) . . . no
O1 Zr1 O5_1 64.9(19) 8_555 . . no
O1 Zr1 O5_1 158(3) 10_645 . . no
O5_1 Zr1 O5_1 102(3) . . 24_545 no
O5_1 Zr1 O5_2 61(2) . . 24_545 no
O2 Zr1 O5_2 79(3) . . . no
O1 Zr1 O2 69.3(14) 8_555 . . no
O1 Zr1 O2 69(2) 10_645 . . no
O5_1 Zr1 O2 128(3) 24_545 . . no
O2 Zr1 O5_2 79(3) . . 24_545 no
O1 Zr1 O5_2 142(3) 8_555 . . no
O1 Zr1 O5_2 65(2) 10_645 . . no
O5_1 Zr1 O5_2 61(2) 24_545 . . no
O5_2 Zr1 O5_2 88(3) . . 24_545 no
O1 Zr1 O1 120(3) 8_555 . 10_645 no
O1 Zr1 O5_1 158(3) 8_555 . 24_545 no
O1 Zr1 O5_2 65(3) 8_555 . 24_545 no
O1 Zr1 O5_1 64.9(17) 10_645 . 24_545 no
O1 Zr1 O5_2 142(3) 10_645 . 24_545 no
O5_1 Zr1 O5_2 127(3) 24_545 . 24_545 no
Zr1 O1 Zr1 101.5(19) . . 8_555 no
Zr1 O1 Zr1 102(2) . . 10_645 no
Zr1 O1 Zr1 110(2) 8_555 . 10_645 no
Zr1 O5_1 C4_1B 129(3) . . . no
Zr1 O2 Zr1 111(2) . . 3_645 no
Zr1 O2 Zr1 111(2) . . 5_765 no
Zr1 O2 Zr1 111(2) 3_645 . 5_765 no
Zr1 O5_2 C4_2B 143(7) . . . no
N1_1 C1_1 C3_1B 120(4) . . . no
C1_1 C1_1 C3_1B 119.9(12) 20_655 . . no
N1_1 C1_1 C1_1 120(4) . . 20_655 no
C1_1 C3_1B C4_1B 119.9(11) . . . no
C1_1 C3_1B C1_1 120(2) . . 8_555 no
C1_1 C3_1B C4_1B 120.0(18) 8_555 . . no
O5_1 C4_1B C3_1B 123(2) . . . no
O5_1 C4_1B O5_1 115(4) . . 8_555 no
O5_1 C4_1B C3_1B 123(3) 8_555 . . no
N1_2 C1_2 C3_2B 121(6) . . . no
C1_2 C1_2 C3_2B 120(5) 16_555 . . no
N1_2 C1_2 C1_2 119(7) . . 16_555 no
C1_2 C3_2B C4_2B 119(5) . . . no
C1_2 C3_2B C1_2 120(2) . . 20_755 no
C1_2 C3_2B C4_2B 120(5) 20_755 . . no
O5_2 C4_2B C3_2B 124(7) . . . no
O5_2 C4_2B O5_2 108(7) . . 20_755 no
O5_2 C4_2B C3_2B 123(7) 20_755 . . no
C3_1B C1_1 H1_1 120(3) . . . no
C1_1 C1_1 H1_1 120(3) 20_655 . . no
C3_2B C1_2 H1_2 120(3) . . . no
C1_2 C1_2 H1_2 119(5) 16_555 . . no
####################################################################### 
# 
# 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_EHU-30-NH2(Zr)_D2O_ND
_database_code_depnum_ccdc_archive 'CCDC 2097737'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source, STFC, UKRI
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
poly[hexakis(mu4-2-aminobenzene-1,4-dicarboxylate)tetrahydroxidotetraoxidohexazirconium(IV)]  
;

_chemical_formula_moiety         'C48 H7.68 D22.32 N6 O32 Zr6, 6.936(D2O)'
_chemical_formula_sum            'C48 H7.68 D36.192 N6 O38.936 Zr6'
_chemical_formula_weight         1911.485
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  yellow
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.23250
_diffrn_ambient_temperature      293
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'GEM instrument at ISIS'
#_diffrn_radiation_wavelength         1.540596
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        0.524630152
_pd_proc_ls_prof_wR_factor       0.41156386
_pd_proc_ls_prof_wR_expected     0.397740697
_refine_ls_goodness_of_fit_all   1.03475421
_refine_ls_R_factor_all          0.0730170731
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           NH2-EHU-30(Zr)_D2O_Neutrons
_cell_length_a                   14.706(11)
_cell_length_b                   14.706(11)
_cell_length_c                   26.88(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5034(9)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
#H1_1 H  24 0.5561(17) -0.057(3) 0.0758(6) 0.00(4) 28.3(13)
Zr1 Zr 12 0.842(2) -0.0790(12) 0.0420(14) 1 11.0(13)
O1 O 12 0.8138(13) -0.0931(7) -0.0308(9) 1 1.0(5)
O2 O 4 1 0 0.0741(14) 1 1.0(5)
C1_1 C 24 0.5316(10) -0.0321(17) 0.0427(3) 1 23.6(11)
O5_1 O 24 0.716(4) -0.029(4) 0.0388(7) 1 23.6(11)
D1_1 D 24 0.5561(17) -0.057(3) 0.0758(6) 0.75(4) 28.3(13)
N1_1 N 24 0.563(5) -0.064(6) 0.085(6) 0.25 28.3(13)
H5_1a H 24 0.513(5) -0.089(7) 0.118(6) 0.15(3) 28.3(13)
H5_1b H 24 0.637(5) -0.064(6) 0.085(6) 0.15(3) 28.3(13)
D5_1a D 24 0.513(5) -0.089(7) 0.118(6) 0.10(3) 28.3(13)
D5_1b D 24 0.637(5) -0.064(6) 0.085(6) 0.10(3) 28.3(13)
C3_1 C 12 0.5955(11) 0 0 1 23.6(11)
C4_1 C 12 0.689(2) 0 0 1 23.6(11)
C1_2 C 24 0.803(2) -0.228(4) 0.2239(4) 1 23.6(11)
O5_2 O 24 0.841(5) -0.182(6) 0.1202(18) 1 23.6(11)
H1_2 H 24 0.746(3) -0.215(6) 0.2041(6) 0.24(6) 28.3(13)
D1_2 D 24 0.746(3) -0.215(6) 0.2041(6) 0.51(6) 28.3(13)
N1_2 N 24 0.730(9) -0.211(6) 0.198(3) 0.25 28.3(13)
H5_2a H 24 0.737(9) -0.198(7) 0.158(3) 0.05(3) 28.3(13)
H5_2b H 24 0.665(9) -0.211(8) 0.219(3) 0.05(3) 28.3(13)
D5_2a D 24 0.737(9) -0.198(7) 0.158(3) 0.20(3) 28.3(13)
D5_2b D 24 0.665(9) -0.211(8) 0.219(3) 0.20(3) 28.3(13)
C3_2 C 12 0.886(2) -0.228(5) 0.197723(8) 1 23.6(11)
C4_2 C 12 0.896(3) -0.209(7) 0.14364(16) 1 23.6(11)
O1_2w O 24 0.940(4) 0.547(4) 0.2192(14) 0.387(12) 5.0(11)
D1_2w D 24 0.966(17) 0.512(15) 0.1976(18) 0.387(12) 5.0(11)
D2_2w D 24 0.948(8) 0.532(9) 0.2536(15) 0.387(12) 5.0(11)
O1_1w O 24 0.31(3) 0.707(19) 0.313(4) 0.191(8) 9(3)
D1_1w D 24 0.29(4) 0.74(4) 0.288(5) 0.191(8) 9(3)
D2_1w D 24 0.32(4) 0.74(3) 0.345(6) 0.191(8) 9(3)

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
_geom_bond_publ_flag
Zr1 O1 1.99(4) . . no
Zr1 O5_1 2.31(7) . . no
Zr1 O2 2.19(3) . . no
Zr1 O5_2 2.59(7) . . no
Zr1 Zr1 3.02(4) . 8_555 no
Zr1 O1 2.234(19) . 8_555 no
Zr1 Zr1 3.02(5) . 10_645 no
Zr1 O1 2.23(3) . 10_645 no
Zr1 O5_1 2.31(8) . 24_545 no
Zr1 O5_2 2.59(8) . 24_545 no
O5_1 C4_1 1.26(4) . . no
O5_2 C4_2 1.24(10) . . no
N1_1 C1_1 1.39(14) . . no
N1_2 C1_2 1.40(13) . . no
C1_1 C1_1 1.41(4) . 20_655 no
C1_1 C3_1 1.407(15) . . no
C3_1 C4_1 1.38(3) . . no
C1_2 C3_2 1.41(5) . . no
C1_2 C1_2 1.403(15) . 16_555 no
C3_2 C4_2 1.47(2) . . no
C1_1 D1_1 1.09(3) . . no
C1_2 D1_2 1.09(7) . . no
C1_2 H1_2 1.09(7) . . no
O1_1W D1_1W 1.0(5) . . no
O1_1W D2_1W 1.0(4) . . no
O1_2W O1_2W 1.66(5) . 16_555 no
O1_2W D1_2W 1.0(2) . . no
O1_2W D2_2W 0.97(7) . . no
O1_2W D2_2W 0.79(8) . 16_555 no

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
_geom_angle_publ_flag
O1 Zr1 O5_1 80.7(14) . . . no
O1 Zr1 O2 123.6(19) . . . no
O1 Zr1 O5_2 143.0(18) . . . no
Zr1 Zr1 O1 47.6(9) 8_555 . . no
O1 Zr1 O1 86.2(13) . . 8_555 no
Zr1 Zr1 O1 47.6(11) 10_645 . . no
O1 Zr1 O1 86.2(14) . . 10_645 no
O1 Zr1 O5_1 80.7(11) . . 24_545 no
O1 Zr1 O5_2 143(2) . . 24_545 no
O5_1 Zr1 O2 130.7(15) . . . no
O5_1 Zr1 O5_2 117(2) . . . no
Zr1 Zr1 O5_1 77.8(13) 8_555 . . no
O1 Zr1 O5_1 65.9(16) 8_555 . . no
Zr1 Zr1 O5_1 128.1(16) 10_645 . . no
O1 Zr1 O5_1 155.9(18) 10_645 . . no
O5_1 Zr1 O5_1 92(2) . . 24_545 no
O5_1 Zr1 O5_2 67(2) . . 24_545 no
O2 Zr1 O5_2 72(2) . . . no
Zr1 Zr1 O2 89.3(12) 8_555 . . no
O1 Zr1 O2 73.3(9) 8_555 . . no
Zr1 Zr1 O2 89.3(14) 10_645 . . no
O1 Zr1 O2 73.3(11) 10_645 . . no
O5_1 Zr1 O2 131(2) 24_545 . . no
O2 Zr1 O5_2 72(2) . . 24_545 no
Zr1 Zr1 O5_2 161(2) 8_555 . . no
O1 Zr1 O5_2 130(2) 8_555 . . no
Zr1 Zr1 O5_2 105.8(19) 10_645 . . no
O1 Zr1 O5_2 64.9(19) 10_645 . . no
O5_1 Zr1 O5_2 67(2) 24_545 . . no
O5_2 Zr1 O5_2 71(3) . . 24_545 no
Zr1 Zr1 O1 41.1(10) 8_555 . 8_555 no
Zr1 Zr1 Zr1 70.4(11) 8_555 . 10_645 no
Zr1 Zr1 O1 107.8(15) 8_555 . 10_645 no
Zr1 Zr1 O5_1 128.1(16) 8_555 . 24_545 no
Zr1 Zr1 O5_2 106(2) 8_555 . 24_545 no
Zr1 Zr1 O1 107.8(14) 10_645 . 8_555 no
O1 Zr1 O1 133.6(16) 8_555 . 10_645 no
O1 Zr1 O5_1 156(2) 8_555 . 24_545 no
O1 Zr1 O5_2 65(2) 8_555 . 24_545 no
Zr1 Zr1 O1 41.1(10) 10_645 . 10_645 no
Zr1 Zr1 O5_1 77.8(15) 10_645 . 24_545 no
Zr1 Zr1 O5_2 161(2) 10_645 . 24_545 no
O1 Zr1 O5_1 65.9(19) 10_645 . 24_545 no
O1 Zr1 O5_2 130(3) 10_645 . 24_545 no
O5_1 Zr1 O5_2 117(3) 24_545 . 24_545 no
Zr1 O1 Zr1 91.3(12) . . 8_555 no
Zr1 O1 Zr1 91.3(15) . . 10_645 no
Zr1 O1 Zr1 102.5(13) 8_555 . 10_645 no
Zr1 O5_1 C4_1 125(3) . . . no
Zr1 O2 Zr1 105.5(15) . . 3_645 no
Zr1 O2 Zr1 105.5(15) . . 5_765 no
Zr1 O2 Zr1 105.5(16) 3_645 . 5_765 no
Zr1 O5_2 C4_2 142(6) . . . no
N1_1 C1_1 C3_1 120(4) . . . no
C1_1 C1_1 C3_1 120.0(12) 20_655 . . no
N1_1 C1_1 C1_1 120(4) . . 20_655 no
C1_1 C3_1 C4_1 120.01 . . . no
C1_1 C3_1 C1_1 120.1(18) . . 8_555 no
C1_1 C3_1 C4_1 119.9(13) 8_555 . . no
O5_1 C4_1 C3_1 119(3) . . . no
O5_1 C4_1 O5_1 122(5) . . 8_555 no
O5_1 C4_1 C3_1 119(4) 8_555 . . no
N1_2 C1_2 C3_2 120(5) . . . no
C1_2 C1_2 C3_2 120(3) 16_555 . . no
N1_2 C1_2 C1_2 120(5) . . 16_555 no
C1_2 C3_2 C4_2 120(4) . . . no
C1_2 C3_2 C1_2 120.1(17) . . 20_755 no
C1_2 C3_2 C4_2 119(4) 20_755 . . no
O5_2 C4_2 C3_2 123(5) . . . no
O5_2 C4_2 O5_2 109(6) . . 20_755 no
O5_2 C4_2 C3_2 124(6) 20_755 . . no
C3_1 C1_1 D1_1 120(2) . . . no
C1_1 C1_1 D1_1 120(2) 20_655 . . no
C3_2 C1_2 D1_2 120(2) . . . no
C3_2 C1_2 H1_2 120(2) . . . no
C1_2 C1_2 D1_2 119(4) 16_555 . . no
C1_2 C1_2 H1_2 119(4) 16_555 . . no
D1_1W O1_1W D2_1W 112.00 . . . no
D1_2W O1_2W D2_2W 109(12) . . . no
D1_2W O1_2W D2_2W 105(13) . . 16_555 no
####################################################################### 
# 
# 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_EHU-30-NH2(Hf)
_database_code_depnum_ccdc_archive 'CCDC 2097729'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source, STFC, UKRI
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
poly[hexakis(mu4-2-aminobenzene-1,4-dicarboxylate)tetrahydroxidotetraoxidohexahafnium(IV)]  
;

_chemical_formula_moiety         'C48 H30 N6 O32 Hf6'
_chemical_formula_sum            'C48 H30 N6 O32 Hf6'
_chemical_formula_weight         2273.72
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'powder on off-cut Si'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat
_pd_char_colour                  yellow
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.51606
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_wavelength     1.540596
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        4.51789567
_pd_proc_ls_prof_wR_factor       5.94465556
_pd_proc_ls_prof_wR_expected     1.21316725
_refine_ls_goodness_of_fit_all   4.90011215
_refine_ls_R_factor_all          1.76296917
_refine_ls_shift/su_max          0.001

_chemical_name_mineral           NH2-EHU-30(Hf)_Xray
_cell_length_a                   14.6647(5)
_cell_length_b                   14.6647(5)
_cell_length_c                   26.744(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4980.8(14)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Hf1 Hf 12 0.8380(5) -0.0810(2) 0.0551(5) 1 1.89(19)
O1 O 12 0.858(6) -0.071(3) -0.023(6) 1 8.1(11)
O2 O 4 1 0 0.071(9) 1 8.1(11)
C1_1 C 24 0.523(3) -0.050(4) 0.039(2) 1 8.1(11)
O5_1 O 24 0.717(8) -0.046(9) 0.035(3) 1 8.1(11)
H1_1 H 24 0.540(5) -0.089(7) 0.069(2) 0.75 9.7(13)
N1_1 N 24 0.546(5) -0.102(8) 0.079(3) 0.25 9.7(13)
H5_1a H 24 0.489(6) -0.141(10) 0.109(3) 0.25 9.7(13)
H5_1b H 24 0.620(6) -0.102(9) 0.079(3) 0.25 9.7(13)
C3_1b C 12 0.5958(14) 0 0 1 8.1(11)
C4_1b C 12 0.698(3) 0 0 1 8.1(11)
C1_2 C 24 0.816(4) -0.201(3) 0.2237(16) 1 8.1(11)
O5_2 O 24 0.853(11) -0.156(11) 0.120(5) 1 8.1(11)
H1_2 H 24 0.759(6) -0.188(5) 0.204(2) 0.75 9.7(13)
N1_2 N 24 0.740(6) -0.184(6) 0.197(2) 0.25 9.7(13)
H5_2a H 24 0.747(8) -0.171(8) 0.157(2) 0.25 9.7(13)
H5_2b H 24 0.676(7) -0.184(9) 0.218(3) 0.25 9.7(13)
C3_2b C 12 0.899(4) -0.201(8) 0.197464259(6) 1 8.1(11)
C4_2b C 12 0.909(8) -0.182(16) 0.1439(4) 1 8.1(11)

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
_geom_bond_publ_flag
Hf1 O1 2.10(16) . . no
Hf1 O5_1 2.15(13) . . no
Hf1 O2 2.10(6) . . no
Hf1 O5_2 2.12(14) . . no
Hf1 O1 2.12(7) . 8_555 no
Hf1 O1 2.12(8) . 10_645 no
Hf1 O5_1 2.15(15) . 24_545 no
Hf1 O5_2 2.12(16) . 24_545 no
O5_1 C4_1B 1.26(11) . . no
O5_2 C4_2B 1.2(2) . . no
N1_1 C1_1 1.45(10) . . no
N1_2 N1_2 1.58(13) . 24_545 no
N1_2 C1_2 1.45(11) . . no
N1_1 H5_1B 1.09(14) . . no
N1_1 H5_1A 1.09(13) . . no
C1_1 C1_1 1.41(10) . 20_655 no
C1_1 C3_1B 1.41(5) . . no
C3_1B C4_1B 1.50(5) . . no
N1_2 H5_2A 1.08(8) . . no
N1_2 H5_2B 1.09(14) . . no
C1_2 C3_2B 1.42(9) . . no
C1_2 C1_2 1.41(6) . 16_555 no
C3_2B C4_2B 1.45(5) . . no
C1_1 H1_1 1.08(9) . . no
C1_2 H1_2 1.08(10) . . no

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
_geom_angle_publ_flag
O1 Hf1 O5_1 81(3) . . . no
O1 Hf1 O2 95(7) . . . no
O1 Hf1 O5_2 143(5) . . . no
O1 Hf1 O1 62(4) . . 8_555 no
O1 Hf1 O1 62(5) . . 10_645 no
O1 Hf1 O5_1 81(3) . . 24_545 no
O1 Hf1 O5_2 143(5) . . 24_545 no
O5_1 Hf1 O2 139(3) . . . no
O5_1 Hf1 O5_2 130(5) . . . no
O1 Hf1 O5_1 79(4) 8_555 . . no
O1 Hf1 O5_1 140(5) 10_645 . . no
O5_1 Hf1 O5_1 81(5) . . 24_545 no
O5_1 Hf1 O5_2 84(6) . . 24_545 no
O2 Hf1 O5_2 75(7) . . . no
O1 Hf1 O2 63(5) 8_555 . . no
O1 Hf1 O2 63(4) 10_645 . . no
O5_1 Hf1 O2 139(4) 24_545 . . no
O2 Hf1 O5_2 75(7) . . 24_545 no
O1 Hf1 O5_2 134(6) 8_555 . . no
O1 Hf1 O5_2 82(6) 10_645 . . no
O5_1 Hf1 O5_2 84(5) 24_545 . . no
O5_2 Hf1 O5_2 69(6) . . 24_545 no
O1 Hf1 O1 95(4) 8_555 . 10_645 no
O1 Hf1 O5_1 140(5) 8_555 . 24_545 no
O1 Hf1 O5_2 82(6) 8_555 . 24_545 no
O1 Hf1 O5_1 79(4) 10_645 . 24_545 no
O1 Hf1 O5_2 134(6) 10_645 . 24_545 no
O5_1 Hf1 O5_2 130(6) 24_545 . 24_545 no
Hf1 O1 Hf1 116(4) . . 8_555 no
Hf1 O1 Hf1 116(5) . . 10_645 no
Hf1 O1 Hf1 114(6) 8_555 . 10_645 no
Hf1 O5_1 C4_1B 138(8) . . . no
Hf1 O2 Hf1 116(5) . . 3_645 no
Hf1 O2 Hf1 116(5) . . 5_765 no
Hf1 O2 Hf1 116(5) 3_645 . 5_765 no
Hf1 O5_2 C4_2B 147(13) . . . no
N1_2 N1_2 C1_2 124(6) 24_545 . . no
C1_1 C1_1 C3_1B 120(4) 20_655 . . no
N1_1 C1_1 C1_1 120(6) . . 20_655 no
N1_1 C1_1 C3_1B 120(5) . . . no
H5_1A N1_1 H5_1B 120(11) . . . no
C1_1 N1_1 H5_1A 120(10) . . . no
C1_1 N1_1 H5_1B 120(9) . . . no
C1_1 C3_1B C1_1 120(4) . . 8_555 no
C1_1 C3_1B C4_1B 120(3) 8_555 . . no
H5_2A N1_2 H5_2B 121(12) . . . no
N1_2 N1_2 H5_2A 83(8) 24_545 . . no
C1_2 N1_2 H5_2A 120(10) . . . no
C1_2 N1_2 H5_2B 119(7) . . . no
N1_2 N1_2 H5_2B 65(8) 24_545 . . no
C1_1 C3_1B C4_1B 120(2) . . . no
O5_1 C4_1B C3_1B 119(6) . . . no
O5_1 C4_1B O5_1 122(10) . . 8_555 no
O5_1 C4_1B C3_1B 119(7) 8_555 . . no
N1_2 C1_2 C3_2B 120(4) . . . no
N1_2 C1_2 C1_2 120(5) . . 16_555 no
C1_2 C1_2 C3_2B 120(5) 16_555 . . no
C1_2 C3_2B C4_2B 119(8) . . . no
C1_2 C3_2B C1_2 120(3) . . 20_755 no
C1_2 C3_2B C4_2B 120(9) 20_755 . . no
O5_2 C4_2B O5_2 109(12) . . 20_755 no
O5_2 C4_2B C3_2B 123(14) 20_755 . . no
O5_2 C4_2B C3_2B 124(13) . . . no
C3_1B C1_1 H1_1 121(6) . . . no
C1_1 C1_1 H1_1 120(6) 20_655 . . no
C3_2B C1_2 H1_2 120(5) . . . no
C1_2 C1_2 H1_2 119(6) 16_555 . . no

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
5.00000 12844.00000 13190.42549
5.01980 12951.00000 13170.18277
5.03960 12970.00000 13148.44742
5.05940 13070.00000 13125.55119
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