Accuracy
mn(ii)(h2o)6r
3261 Mn(H2O)6, 2+ion (Geo)
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REF: http://www.oldenbourg.de/verlag/zkristallogr/mn-ncsfi2000.htm.
RELSCF=100 SHIFT=20 UHF SEXTET CHARGE=2 SYMMETRY PM7
Mn(H2O)6, 2+ion
<Mn-O> <Mn-O> <Mn-O> GR=NIK2000
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.13800000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18900000 +1 90.0000000 +0 0.0000000 +0 1 2 0
O 2.20400000 +1 90.0000000 +0 90.0000000 +0 1 2 3
O 2.18900000 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.20400000 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.13800000 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 1.02552072 +1 99.3861614 +1 81.3687992 +1 2 1 3
H 1.02561109 +1 99.5468261 +1 -178.8416759 +1 2 1 3
H 1.02564240 +1 99.5493683 +1 -1.6808865 +1 7 1 3
H 1.02553665 +1 99.3402264 +1 98.1031743 +1 7 1 3
H 1.00782074 +1 111.4061436 +1 107.1871636 +1 4 1 3
H 1.00830373 +1 111.0520358 +1 -2.1368663 +1 4 1 3
H 1.00795855 +1 111.3074269 +1 72.8247520 +1 6 1 3
H 1.00852790 +1 110.8564403 +1 -178.0195488 +1 6 1 3
H 1.01025569 +1 109.0591193 +1 23.3217855 +1 3 1 2
H 1.01164606 +1 108.6468763 +1 -83.3695610 +1 3 1 2
H 1.01052688 +1 109.0525442 +1 157.7836852 +1 5 1 2
H 1.01164700 +1 108.6824466 +1 -95.5781841 +1 5 1 2
2 1 7
3 1 5
4 1 6