Payan F, Haser R
Acta Crystallographica B32 (1976) 1875-1879
On the hydrogen bonding in potassium hydrogen sulphate. Comparison with a
previous crystal structure determination
Locality: synthetic
_database_code_amcsd 0009570
8.429 9.807 18.976 90 90 90 Pbca
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K1 .38272 .18063 .12506 .0051 .0045 .00101 -.0003 -.00001 .00020
K2 -.12272 .31966 .11831 .0052 .0033 .00093 .0000 .00000 -.00010
S1 .25447 .42281 .00267 .0027 .0024 .00084 -.0001 -.00001 .00002
S2 -.01931 .01693 .20599 .0029 .0038 .00085 .0000 -.00013 .00000
O11 .2916 .5801 .0017 .0038 .0025 .0015 .0000 -.0003 .0001
O12 .4080 .3523 .0033 .0035 .0025 .0016 .0004 .0001 .0001
O13 .1664 .3965 -.0610 .0076 .0055 .0014 -.0007 -.0017 -.0003
O14 .1658 .3986 .0665 .0071 .0057 .0014 -.0010 .0017 .0002
O21 .0604 -.0009 .2746 .0054 .0077 .0012 -.0012 -.0010 .0014
O22 -.1641 .1117 .2224 .0037 .0041 .0017 .0001 .0005 -.0004
O23 -.0815 -.1098 .1788 .0068 .0047 .0029 .0002 -.0007 -.0017
O24 .0767 .0942 .1577 .0054 .0085 .0011 -.0005 .0007 .0007
H1 .3790 .5920 .0010 3
H21 .2480 .0800 .2750 .5 3
H22 .1510 .1700 .2820 .5 3
Abbona F, Boistelle R, Haser R
Acta Crystallographica B35 (1979) 2514-2518
Hydrogen bonding in MgHPO4*3H2O (newberyite)
_database_code_amcsd 0009693
10.203 10.678 10.015 90 90 90 Pbca
atom x y z
Mg .29694 .24663 .08620
P -.00899 .13287 .15372
O3 -.0884 .1996 .2578
O4 -.0514 .1617 .0098
O5 .1392 .1535 .1681
O6 -.0341 -.0128 .1783
O7 .1671 .3129 -.0614
O8 .2500 .4125 .1894
O9 .3539 .0924 -.0319
H1 .174 .310 -.161
H2 .080 .290 -.053
H3 .278 .485 .167
H4 .175 .429 .232
H5 .313 .088 -.097
H6 .351 -.004 -.004
H7 -.016 -.062 .098
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Total number of retrieved datasets: 2 View in amc, download in amc
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