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ICSD for WWW : Details

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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=280856 Help
Title(67)Zn solid-state and single-crystal NMR spectroscopy and X-ray crystal structure of zinc formate dihydrate.
AuthorsLipton, A.S.;Smith, M.D.;Adams, R.D.;Ellis, P.D.
ReferenceJournal of the American Chemical Society (2002) 124, 410-414
Link XRef SCOPUS SCIRUS Google
CompoundC2 H6 O6 Zn1 - Zinc bis(formate) dihydrate [AB2X6] [mP60] [e8 d a] []
Cell8.703(2), 7.154(2), 9.315(2), 90., 97.63(2), 90.
P121/C1 (14) V=574.83
RemarksR=0.027000 : TEM =293.2 :
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.

Atom (site) Oxid. x, y, z, B, Occupancy
Zn1(2a)2
Zn2(2d)2
O1(4e)-2
O2(4e)-2
O3(4e)-2
O4(4e)-2
O5(4e)-2
O6(4e)-2
C1(4e)2
C2(4e)2
H1(4e)1
H2(4e)1
H3(4e)1
H4(4e)1
H5(4e)1
H6(4e)1
00001
0.50.5001
0.2091(2)0.1598(2)0.9993(2)01
0.4355(2)0.2219(2)0.9221(2)01
0.0969(2)-.1047(2)0.2026(2)01
0.0893(2)-.2729(2)0.4008(2)01
0.7184(2)0.4753(2)0.9288(2)01.
0.4132(2)0.6081(3)0.8017(2)01.
0.3237(3)0.1171(3)0.9375(3)01
0.0362(3)-.2243(3)0.2742(2)01
0.324(4)0.013(4)0.900(4)0.038(9)1
0.942(5)-.301(6)0.204(4)0.08(1)1
0.76290.40180.95250.063(1)1
0.7430.57730.93960.063(1)1
0.48910.63970.74420.063(1)1
0.32050.60410.75850.063(1)1
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Zn1(2a)2
Zn2(2d)2
O1(4e)-2
O2(4e)-2
O3(4e)-2
O4(4e)-2
O5(4e)-2
O6(4e)-2
C1(4e)2
C2(4e)2
H1(4e)1
H2(4e)1
H3(4e)1
H4(4e)1
H5(4e)1
H6(4e)1
0.0219(4)0.0179(4)0.0176(3)0.0004(1)0.0023(2)-.0001(1)
0.0216(4)0.0262(4)0.0243(4)-.0008(1)0.0031(3)0.0014(1)
0.0234(8)0.0287(8)0.0310(8)-.0044(7)0.0060(6)-.0011(6)
0.0304(9)0.0319(9)0.045(1)-.0057(7)0.0144(8)-.0072(8)
0.0276(9)0.0273(8)0.0237(8)-.0003(7)0.0016(7)0.0056(6)
0.0293(8)0.0256(8)0.0231(8)-.0035(6)-.0008(6)0.0059(6)
0.0272(9)0.0258(8)0.034(1)0.0028(7)0.0047(7)0.0005(6)
0.026(1)0.074(2)0.034(1)0.0013(9)0.0022(8)0.020(1)
0.028(1)0.026(1)0.034(1)-.0043(9)0.0040(9)-.0033(9)
0.027(1)0.026(1)0.026(1)-.0028(9)-.0024(8)0.0045(9)
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