# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
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data_NH2_Al-Mil53_hydrate
_database_code_depnum_ccdc_archive 'CCDC 901254'
#TrackingRef 'P1_Doubled_rigid2_2_75_H2O_CSD.cif'

loop_
_chemical_name_mineral
?NH2
Al-Mil53
x
2.75
H2O?
_cell_length_a                   22.2140(36)
_cell_length_b                   23.4645(24)
_cell_length_c                   6.6395(10)
_cell_angle_alpha                90.398(25)
_cell_angle_beta                 108.236(22)
_cell_angle_gamma                57.6000(79)
_cell_volume                     2718.95(56)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_int_tables_number      1
_chemical_absolute_configuration unk
loop_
_symmetry_equiv_pos_as_xyz
'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
Al1 Al 1 0 0 0 1 0.921(56)
Al2 Al 1 0.5075 -0.00154 -0.02661 1 0.921(56)
Al3 Al 1 0.01032 0.48991 -0.02656 1 0.921(56)
Al4 Al 1 0.48157 0.50534 -0.03324 1 0.921(56)
Al5 Al 1 0.00664 0.00138 0.43567 1 0.921(56)
Al6 Al 1 0.50045 -0.01934 0.49493 1 0.921(56)
Al7 Al 1 -0.01458 0.49363 0.45363 1 0.921(56)
Al8 Al 1 0.49977 0.49334 0.49921 1 0.921(56)
O1 O 1 0 0.0375 0.75 1 0.921(56)
O2 O 1 0.5 0.0375 0.75 1 0.921(56)
O3 O 1 0 0.5375 0.75 1 0.921(56)
O4 O 1 0.5 0.5375 0.75 1 0.921(56)
O5 O 1 0 0.9625 0.25 1 0.921(56)
O6 O 1 0.5 0.9625 0.25 1 0.921(56)
O7 O 1 0 0.4625 0.25 1 0.921(56)
O8 O 1 0.5 0.4625 0.25 1 0.921(56)
H1 H 1 0 0.0703 0.75 1 0.921(56)
H2 H 1 0.5 0.0703 0.75 1 0.921(56)
H3 H 1 0 0.5703 0.75 1 0.921(56)
H4 H 1 0.5 0.5703 0.75 1 0.921(56)
H5 H 1 0 0.9297 0.25 1 0.921(56)
H6 H 1 0.5 0.9297 0.25 1 0.921(56)
H7 H 1 0 0.4297 0.25 1 0.921(56)
H8 H 1 0.5 0.4297 0.25 1 0.921(56)
C1m1 C 1 0.09938 0.01028 0.3771 1 0.921(56)
C2m1 C 1 0.16925 0.0125 0.41744 1 0.921(56)
C3m1 C 1 0.19344 0.01452 0.25049 1 0.921(56)
C4m1 C 1 0.20951 0.01254 0.6216 1 0.921(56)
C5m1 C 1 0.25744 0.01655 0.28743 1 0.921(56)
C6m1 C 1 0.2735 0.01458 0.65855 1 0.921(56)
C7m1 C 1 0.2977 0.0166 0.4916 1 0.921(56)
C8m1 C 1 0.36757 0.01882 0.53194 1 0.921(56)
O1m1 O 1 0.06293 0.01024 0.1923 1 0.921(56)
O2m1 O 1 0.07747 0.00846 0.52822 1 0.921(56)
O3m1 O 1 0.40401 0.01886 0.71674 1 0.921(56)
O4m1 O 1 0.38947 0.02064 0.38082 1 0.921(56)
N1m1 N 1 0.16057 0.00366 0.05684 0.25 0.921(56)
N2m1 N 1 0.19314 -0.00023 0.79289 0.25 0.921(56)
N3m1 N 1 0.2746 0.02934 0.11797 0.25 0.921(56)
N4m1 N 1 0.30638 0.02544 0.8522 0.25 0.921(56)
H1m1 H 1 0.16743 0.01449 0.11859 0.75 0.921(56)
H2m1 H 1 0.19387 0.01124 0.72946 0.75 0.921(56)
H3m1 H 1 0.27307 0.01785 0.17958 0.75 0.921(56)
H4m1 H 1 0.29951 0.01461 0.79045 0.75 0.921(56)
H5m1 H 1 0.11232 0.01424 0.01765 0.25 0.921(56)
H6m1 H 1 0.18744 -0.01398 -0.02989 0.25 0.921(56)
H7m1 H 1 0.14708 0.00692 0.77193 0.25 0.921(56)
H8m1 H 1 0.22855 -0.01568 0.92523 0.25 0.921(56)
H9m1 H 1 0.32207 0.01886 0.13918 0.25 0.921(56)
H10m1 H 1 0.23829 0.04814 -0.01344 0.25 0.921(56)
H11m1 H 1 0.35462 0.01486 0.89139 0.25 0.921(56)
H12m1 H 1 0.27951 0.04308 0.93893 0.25 0.921(56)
C1m2 C 1 0.59214 0.01339 0.28348 1 0.921(56)
C2m2 C 1 0.66634 0.00915 0.37481 1 0.921(56)
C3m2 C 1 0.70636 0.00508 0.2442 1 0.921(56)
C4m2 C 1 0.69479 0.0093 0.58968 1 0.921(56)
C5m2 C 1 0.77432 0.00119 0.32786 1 0.921(56)
C6m2 C 1 0.76275 0.00541 0.67333 1 0.921(56)
C7m2 C 1 0.80277 0.00134 0.54272 1 0.921(56)
C8m2 C 1 0.87697 -0.0029 0.63405 1 0.921(56)
O1m2 O 1 0.5664 0.01325 0.08899 1 0.921(56)
O2m2 O 1 0.55592 0.01707 0.4017 1 0.921(56)
O3m2 O 1 0.90272 -0.00277 0.82855 1 0.921(56)
O4m2 O 1 0.91319 -0.00659 0.51583 1 0.921(56)
N1m2 N 1 0.68418 -0.00583 0.04041 0.25 0.921(56)
N2m2 N 1 0.66202 0.0025 0.72617 0.25 0.921(56)
N3m2 N 1 0.80782 0.00796 0.19363 0.25 0.921(56)
N4m2 N 1 0.78493 0.01632 0.87713 0.25 0.921(56)
H1m2 H 1 0.68798 0.00498 0.10539 0.75 0.921(56)
H2m2 H 1 0.66894 0.01193 0.67406 0.75 0.921(56)
H3m2 H 1 0.80017 -0.00144 0.24348 0.75 0.921(56)
H4m2 H 1 0.78113 0.00551 0.81214 0.75 0.921(56)
H5m2 H 1 0.63502 0.00831 -0.02824 0.25 0.921(56)
H6m2 H 1 0.71893 -0.02705 -0.02346 0.25 0.921(56)
H7m2 H 1 0.61351 0.01354 0.67431 0.25 0.921(56)
H8m2 H 1 0.68923 -0.01298 0.86678 0.25 0.921(56)
H9m2 H 1 0.85754 -0.00638 0.24554 0.25 0.921(56)
H10m2 H 1 0.77987 0.02671 0.05443 0.25 0.921(56)
H11m2 H 1 0.83409 0.00218 0.94578 0.25 0.921(56)
H12m2 H 1 0.75018 0.03754 0.94099 0.25 0.921(56)
C1m3 C 1 0.38608 0.50341 0.63277 1 0.921(56)
C2m3 C 1 0.31433 0.50328 0.55302 1 0.921(56)
C3m3 C 1 0.27567 0.5156 0.3352 1 0.921(56)
C4m3 C 1 0.2868 0.49084 0.69726 1 0.921(56)
C5m3 C 1 0.20995 0.51548 0.26215 1 0.921(56)
C6m3 C 1 0.22108 0.49072 0.62421 1 0.921(56)
C7m3 C 1 0.18241 0.50304 0.4064 1 0.921(56)
C8m3 C 1 0.11066 0.50291 0.32664 1 0.921(56)
O1m3 O 1 0.411 0.51467 0.50221 1 0.921(56)
O2m3 O 1 0.42107 0.49225 0.82994 1 0.921(56)
O3m3 O 1 0.08574 0.49165 0.45721 1 0.921(56)
O4m3 O 1 0.07567 0.51406 0.12948 1 0.921(56)
N1m3 N 1 0.2964 0.53837 0.19403 0.25 0.921(56)
N2m3 N 1 0.31771 0.48928 0.91088 0.25 0.921(56)
N3m3 N 1 0.17832 0.51694 0.04907 0.25 0.921(56)
N4m3 N 1 0.20034 0.46795 0.76539 0.25 0.921(56)
H1m3 H 1 0.29345 0.52363 0.24201 0.75 0.921(56)
H2m3 H 1 0.31177 0.48288 0.83798 0.75 0.921(56)
H3m3 H 1 0.18497 0.52344 0.12143 0.75 0.921(56)
H4m3 H 1 0.20329 0.48268 0.7174 0.75 0.921(56)
H5m3 H 1 0.34474 0.52745 0.23179 0.25 0.921(56)
H6m3 H 1 0.26153 0.56408 0.06446 0.25 0.921(56)
H7m3 H 1 0.3652 0.48052 0.9655 0.25 0.921(56)
H8m3 H 1 0.29032 0.49703 0.99516 0.25 0.921(56)
H9m3 H 1 0.12944 0.52905 -0.00624 0.25 0.921(56)
H10m3 H 1 0.20665 0.50578 -0.03419 0.25 0.921(56)
H11m3 H 1 0.152 0.47886 0.72762 0.25 0.921(56)
H12m3 H 1 0.23521 0.44223 0.89495 0.25 0.921(56)
C1m4 C 1 0.59949 0.51441 0.36486 1 0.921(56)
C2m4 C 1 0.6724 0.51242 0.42059 1 0.921(56)
C3m4 C 1 0.69599 0.52127 0.2598 1 0.921(56)
C4m4 C 1 0.71608 0.50173 0.6328 1 0.921(56)
C5m4 C 1 0.76277 0.51945 0.31084 1 0.921(56)
C6m4 C 1 0.78287 0.4999 0.68384 1 0.921(56)
C7m4 C 1 0.80645 0.50876 0.52305 1 0.921(56)
C8m4 C 1 0.87936 0.50677 0.57878 1 0.921(56)
O1m4 O 1 0.55995 0.52409 0.17278 1 0.921(56)
O2m4 O 1 0.57815 0.50639 0.51041 1 0.921(56)
O3m4 O 1 0.9189 0.49709 0.77086 1 0.921(56)
O4m4 O 1 0.90071 0.51478 0.43323 1 0.921(56)
N1m4 N 1 0.65904 0.52108 0.05332 0.25 0.921(56)
N2m4 N 1 0.69964 0.48231 0.79327 0.25 0.921(56)
N3m4 N 1 0.78005 0.53877 0.15236 0.25 0.921(56)
N4m4 N 1 0.81981 0.5001 0.89032 0.25 0.921(56)
H1m4 H 1 0.66777 0.52818 0.1227 0.75 0.921(56)
H2m4 H 1 0.70085 0.49601 0.73668 0.75 0.921(56)
H3m4 H 1 0.77801 0.52517 0.20696 0.75 0.921(56)
H4m4 H 1 0.81109 0.49299 0.82093 0.75 0.921(56)
H5m4 H 1 0.60972 0.53437 0.01054 0.25 0.921(56)
H6m4 H 1 0.68435 0.50766 -0.03816 0.25 0.921(56)
H7m4 H 1 0.65244 0.49146 0.76716 0.25 0.921(56)
H8m4 H 1 0.73615 0.46053 0.92372 0.25 0.921(56)
H9m4 H 1 0.82841 0.52643 0.17708 0.25 0.921(56)
H10m4 H 1 0.74294 0.56368 0.0246 0.25 0.921(56)
H11m4 H 1 0.86914 0.48681 0.9331 0.25 0.921(56)
H12m4 H 1 0.79451 0.51352 0.9818 0.25 0.921(56)
C1m5 C 1 0.61556 0.38243 -0.1407 1 0.921(56)
C2m5 C 1 0.6897 0.311 -0.0595 1 0.921(56)
C3m5 C 1 0.72495 0.28206 0.15738 1 0.921(56)
C4m5 C 1 0.72285 0.27403 -0.20147 1 0.921(56)
C5m5 C 1 0.79286 0.21663 0.23176 1 0.921(56)
C6m5 C 1 0.79076 0.2086 -0.12709 1 0.921(56)
C7m5 C 1 0.82601 0.17966 0.08979 1 0.921(56)
C8m5 C 1 0.90015 0.10823 0.171 1 0.921(56)
O1m5 O 1 0.58556 0.4159 -0.0122 1 0.921(56)
O2m5 O 1 0.58365 0.40863 -0.33702 1 0.921(56)
O3m5 O 1 0.93016 0.07476 0.04249 1 0.921(56)
O4m5 O 1 0.93206 0.08203 0.36731 1 0.921(56)
N1m5 N 1 0.69827 0.32314 0.29935 0.25 0.921(56)
N2m5 N 1 0.69487 0.30646 -0.41113 0.25 0.921(56)
N3m5 N 1 0.8216 0.18342 0.44092 0.25 0.921(56)
N4m5 N 1 0.81744 0.16752 -0.26906 0.25 0.921(56)
H1m5 H 1 0.70354 0.30595 0.2491 0.75 0.921(56)
H2m5 H 1 0.70008 0.29272 -0.34159 0.75 0.921(56)
H3m5 H 1 0.81564 0.19794 0.37188 0.75 0.921(56)
H4m5 H 1 0.81217 0.18471 -0.21881 0.75 0.921(56)
H5m5 H 1 0.64881 0.35962 0.25736 0.25 0.921(56)
H6m5 H 1 0.73037 0.31336 0.43365 0.25 0.921(56)
H7m5 H 1 0.64652 0.34464 -0.46891 0.25 0.921(56)
H8m5 H 1 0.72504 0.28937 -0.48968 0.25 0.921(56)
H9m5 H 1 0.87116 0.14733 0.50029 0.25 0.921(56)
H10m5 H 1 0.79073 0.19792 0.51754 0.25 0.921(56)
H11m5 H 1 0.8669 0.13104 -0.22707 0.25 0.921(56)
H12m5 H 1 0.78534 0.1773 -0.40336 0.25 0.921(56)
C1m6 C 1 0.10876 0.38282 -0.15416 1 0.921(56)
C2m6 C 1 0.18413 0.31227 -0.08398 1 0.921(56)
C3m6 C 1 0.21137 0.27163 0.1142 1 0.921(56)
C4m6 C 1 0.22642 0.28781 -0.21743 1 0.921(56)
C5m6 C 1 0.2804 0.207 0.17848 1 0.921(56)
C6m6 C 1 0.29546 0.22319 -0.15316 1 0.921(56)
C7m6 C 1 0.3227 0.18255 0.04503 1 0.921(56)
C8m6 C 1 0.39807 0.11199 0.1152 1 0.921(56)
O1m6 O 1 0.07047 0.40496 -0.03336 1 0.921(56)
O2m6 O 1 0.0841 0.41961 -0.33355 1 0.921(56)
O3m6 O 1 0.43636 0.08986 -0.0056 1 0.921(56)
O4m6 O 1 0.42273 0.07521 0.29459 1 0.921(56)
N1m6 N 1 0.1753 0.30055 0.25788 0.25 0.921(56)
N2m6 N 1 0.20593 0.33189 -0.39877 0.25 0.921(56)
N3m6 N 1 0.30174 0.16225 0.35929 0.25 0.921(56)
N4m6 N 1 0.33153 0.19427 -0.29683 0.25 0.921(56)
H1m6 H 1 0.18404 0.28743 0.20042 0.75 0.921(56)
H2m6 H 1 0.20883 0.31407 -0.34547 0.75 0.921(56)
H3m6 H 1 0.298 0.18075 0.30651 0.75 0.921(56)
H4m6 H 1 0.32278 0.20739 -0.23937 0.75 0.921(56)
H5m6 H 1 0.12518 0.33583 0.21068 0.25 0.921(56)
H6m6 H 1 0.20196 0.28408 0.3985 0.25 0.921(56)
H7m6 H 1 0.15755 0.36997 -0.45737 0.25 0.921(56)
H8m6 H 1 0.24099 0.32247 -0.45808 0.25 0.921(56)
H9m6 H 1 0.35113 0.12619 0.42256 0.25 0.921(56)
H10m6 H 1 0.26623 0.16921 0.4136 0.25 0.921(56)
H11m6 H 1 0.38164 0.15899 -0.24963 0.25 0.921(56)
H12m6 H 1 0.30487 0.21074 -0.43746 0.25 0.921(56)
C1m7 C 1 0.90024 0.6089 0.12701 1 0.921(56)
C2m7 C 1 0.82497 0.67941 0.04119 1 0.921(56)
C3m7 C 1 0.79042 0.71711 0.17994 1 0.921(56)
C4m7 C 1 0.79008 0.70677 -0.17674 1 0.921(56)
C5m7 C 1 0.72148 0.78169 0.10134 1 0.921(56)
C6m7 C 1 0.72114 0.77136 -0.25534 1 0.921(56)
C7m7 C 1 0.68659 0.80905 -0.11659 1 0.921(56)
C8m7 C 1 0.61132 0.87956 -0.20241 1 0.921(56)
O1m7 O 1 0.93182 0.58414 0.32427 1 0.921(56)
O2m7 O 1 0.93151 0.57478 0.00141 1 0.921(56)
O3m7 O 1 0.57974 0.90433 -0.39967 1 0.921(56)
O4m7 O 1 0.58005 0.91368 -0.07681 1 0.921(56)
N1m7 N 1 0.81908 0.68521 0.3906 0.25 0.921(56)
N2m7 N 1 0.81761 0.66545 -0.31731 0.25 0.921(56)
N3m7 N 1 0.69316 0.82371 0.23967 0.25 0.921(56)
N4m7 N 1 0.69248 0.80326 -0.466 0.25 0.921(56)
H1m7 H 1 0.81297 0.69943 0.32073 0.75 0.921(56)
H2m7 H 1 0.8124 0.68242 -0.26638 0.75 0.921(56)
H3m7 H 1 0.69916 0.80605 0.19098 0.75 0.921(56)
H4m7 H 1 0.69859 0.78903 -0.39613 0.75 0.921(56)
H5m7 H 1 0.86897 0.64996 0.45208 0.25 0.921(56)
H6m7 H 1 0.78783 0.69971 0.46609 0.25 0.921(56)
H7m7 H 1 0.86637 0.62763 -0.27198 0.25 0.921(56)
H8m7 H 1 0.78676 0.67641 -0.45406 0.25 0.921(56)
H9m7 H 1 0.6433 0.85945 0.19547 0.25 0.921(56)
H10m7 H 1 0.72461 0.81528 0.37383 0.25 0.921(56)
H11m7 H 1 0.6426 0.8385 -0.52748 0.25 0.921(56)
H12m7 H 1 0.72373 0.78876 -0.54149 0.25 0.921(56)
C1m8 C 1 0.40816 0.61076 0.14738 1 0.921(56)
C2m8 C 1 0.33008 0.67892 0.06777 1 0.921(56)
C3m8 C 1 0.29447 0.71179 0.21048 1 0.921(56)
C4m8 C 1 0.29365 0.70893 -0.14838 1 0.921(56)
C5m8 C 1 0.22295 0.77422 0.13756 1 0.921(56)
C6m8 C 1 0.22213 0.77136 -0.22129 1 0.921(56)
C7m8 C 1 0.18652 0.80423 -0.07859 1 0.921(56)
C8m8 C 1 0.10844 0.8724 -0.15819 1 0.921(56)
O1m8 O 1 0.44114 0.58359 0.34303 1 0.921(56)
O2m8 O 1 0.4404 0.581 0.01821 1 0.921(56)
O3m8 O 1 0.07547 0.89956 -0.35385 1 0.921(56)
O4m8 O 1 0.07621 0.90215 -0.02902 1 0.921(56)
N1m8 N 1 0.32538 0.67662 0.41828 0.25 0.921(56)
N2m8 N 1 0.32294 0.67165 -0.29388 0.25 0.921(56)
N3m8 N 1 0.19285 0.8122 0.28088 0.25 0.921(56)
N4m8 N 1 0.19122 0.80653 -0.4291 0.25 0.921(56)
H1m8 H 1 0.31801 0.6924 0.35012 0.75 0.921(56)
H2m8 H 1 0.31666 0.68769 -0.24057 0.75 0.921(56)
H3m8 H 1 0.19995 0.79546 0.22976 0.75 0.921(56)
H4m8 H 1 0.1986 0.79075 -0.36093 0.75 0.921(56)
H5m8 H 1 0.3761 0.6433 0.47742 0.25 0.921(56)
H6m8 H 1 0.29476 0.68706 0.49427 0.25 0.921(56)
H7m8 H 1 0.37276 0.6359 -0.25138 0.25 0.921(56)
H8m8 H 1 0.29215 0.68317 -0.43099 0.25 0.921(56)
H9m8 H 1 0.14217 0.84565 0.23913 0.25 0.921(56)
H10m8 H 1 0.22395 0.80344 0.41582 0.25 0.921(56)
H11m8 H 1 0.1405 0.83985 -0.48823 0.25 0.921(56)
H12m8 H 1 0.22184 0.79609 -0.50509 0.25 0.921(56)
O1w O 1 0.10534 0.70258 0.43042 1 0.921(56)
H1wa H 1 0.126(11) 0.7160(90) 0.35(12) 1 0.921(56)
H1wb H 1 0.067(28) 0.6993(85) 0.32(13) 1 0.921(56)
O2w O 1 0.91694 0.75073 0.57722 1 0.921(56)
H2wa H 1 0.902(25) 0.772(41) 0.429(47) 1 0.921(56)
H2wb H 1 0.926(19) 0.706(37) 0.565(97) 1 0.921(56)
O3w O 1 0.31699 0.36363 1 1 0.921(56)
H3wa H 1 0.351(17) 0.326(33) 1.127(39) 1 0.921(56)
H3wb H 1 0.309(17) 0.404(29) 1.060(36) 1 0.921(56)
O4w O 1 0.85863 0.34721 0 1 0.921(56)
H4wa H 1 0.858(17) 0.320(14) -0.11(10) 1 0.921(56)
H4wb H 1 0.867(12) 0.3188(57) 0.13(13) 1 0.921(56)
O5w O 1 0.38826 0.26965 0.50234 1 0.921(56)
H5wa H 1 0.386(26) 0.287(36) 0.365(76) 1 0.921(56)
H5wb H 1 0.416(25) 0.220(33) 0.511(86) 1 0.921(56)
O6w O 1 0.8468 0.85101 0.08955 1 0.921(56)
H6wa H 1 0.824(20) 0.850(19) -0.062(90) 1 0.921(56)
H6wb H 1 0.875(19) 0.803(37) 0.163(81) 1 0.921(56)
O7w O 1 0.40557 0.80828 0.05769 1 0.921(56)
H7wa H 1 0.437(28) 0.813(13) -0.01(10) 1 0.921(56)
H7wb H 1 0.3984(97) 0.840(43) 0.157(44) 1 0.921(56)
O8w O 1 1 0.64782 0.80856 1 0.921(56)
H8wa H 1 1.0422(89) 0.599(33) 0.858(25) 1 0.921(56)
H8wb H 1 0.971(35) 0.650(26) 0.660(99) 1 0.921(56)
O9w O 1 0.58184 0.69626 0.79621 1 0.921(56)
H9wa H 1 0.549(25) 0.704(35) 0.647(93) 1 0.921(56)
H9wb H 1 0.601(20) 0.649(28) 0.86(12) 1 0.921(56)
O10w O 1 0.47878 0.1619 0.67328 1 0.921(56)
H10wa H 1 0.512(26) 0.177(24) 0.67(12) 1 0.921(56)
H10wb H 1 0.427(18) 0.204(31) 0.607(11) 1 0.921(56)
O11w O 1 0.46084 0.31098 0.55084 1 0.921(56)
H11wa H 1 0.460(26) 0.347(15) 0.63(11) 1 0.921(56)
H11wb H 1 0.442(29) 0.331(14) 0.40(11) 1 0.921(56)
O12w O 1 0.98112 0.32964 0.3377 1 0.921(56)
H12wa H 1 1.007(28) 0.289(31) 0.448(68) 1 0.921(56)
H12wb H 1 0.930(11) 0.358(19) 0.343(74) 1 0.921(56)
O13w O 1 0.5627 0.20956 0.19763 1 0.921(56)
H13wa H 1 0.533(16) 0.257(20) 0.12(11) 1 0.921(56)
H13wb H 1 0.540(14) 0.213(16) 0.306(71) 1 0.921(56)
O14w O 1 0.98584 0.81004 0.20212 1 0.921(56)
H14wa H 1 0.947(43) 0.802(16) 0.118(91) 1 0.921(56)
H14wb H 1 1.023(35) 0.790(18) 0.132(76) 1 0.921(56)
O15w O 1 0.90478 0.25022 0.6784 1 0.921(56)
H15wa H 1 0.854(25) 0.284(39) 0.571(36) 1 0.921(56)
H15wb H 1 0.923(25) 0.209(39) 0.615(99) 1 0.921(56)
O16w O 1 0.04308 0.18754 0.7964 1 0.921(56)
H16wa H 1 0.087(18) 0.189(22) 0.88(10) 1 0.921(56)
H16wb H 1 0.040(17) 0.162(22) 0.904(97) 1 0.921(56)
O17w O 1 0.93558 0.86433 0.67709 1 0.921(56)
H17wa H 1 0.986(34) 0.851(30) 0.781(86) 1 0.921(56)
H17wb H 1 0.926(34) 0.8337(14) 0.737(88) 1 0.921(56)
O18w O 1 0.35641 0.80148 0.51295 1 0.921(56)
H18wa H 1 0.359(15) 0.814(21) 0.655(85) 1 0.921(56)
H18wb H 1 0.350(31) 0.763(21) 0.520(90) 1 0.921(56)
O19w O 1 0.98166 0.29095 0.02355 1 0.921(56)
H19wa H 1 1.010(26) 0.251(31) 0.14(12) 1 0.921(56)
H19wb H 1 0.950(32) 0.329(39) 0.084(36) 1 0.921(56)
O20w O 1 0.45003 0.87259 1 1 0.921(56)
H20wa H 1 0.463(15) 0.869(21) 1.156(13) 1 0.921(56)
H20wb H 1 0.471(27) 0.825(47) 0.981(31) 1 0.921(56)
O21w O 1 0.67489 0.15997 0.75539 1 0.921(56)
H21wa H 1 0.689(30) 0.122(41) 0.861(69) 1 0.921(56)
H21wb H 1 0.621(27) 0.194(35) 0.736(91) 1 0.921(56)
O22w O 1 0.46915 0.31891 0.06676 1 0.921(56)
H22wa H 1 0.501(20) 0.328(27) 0.182(87) 1 0.921(56)
H22wb H 1 0.450(23) 0.300(14) 0.143(90) 1 0.921(56)
_chemical_name_common            'Al-MIL53 hydrate'
_chemical_formula_moiety         'A4 O31 H46 C32 N4'
_chemical_formula_sum            'Al8 O62 H92 C64 N8'
_chemical_compound_source        'hydrothermal syntheses'
_chemical_properties_physical    moisture-sensitive
_chemical_melting_point          ?
_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      '298 '
_diffrn_ambient_pressure         100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_source                   'Cu K\a'