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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=281414 Help
TitleOne-dimensional collective electronic effects in the helically stacked Cs2 (Ni (C N)4) * (H2 O) and Cs2 (Pt (C N)4) * (H2 O) : X-ray structure, polarized specular reflectance and ZINDO calculations.
AuthorsCornelius, J.B.; Trapp, R.M.; Delord, T.J.; Fronczek, F.R.; Watkins, S.F.; Orosz, J.J.; Musselman, R.L.
ReferenceInorganic Chemistry (2003) 42, 3026-3035
Link XRef SCOPUS SCIRUS Google
CompoundC4 H2 Cs2 N4 Ni1 O1 - Dicaesium tetracyanoniccolate hydrate [AB2C4XY4] [hP84] [a12] []
Cell9.526(1), 9.526(1), 19.043(2), 90., 90., 120.
P61 (169) V=1496.54
RemarksR=0.016000 : TEM =100 :
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
Cs1(6a)1
Cs2(6a)1
Ni1(6a)2
C1(6a)2
C2(6a)2
C3(6a)2
C4(6a)2
N1(6a)-3
N2(6a)-3
N3(6a)-3
N4(6a)-3
O1(6a)-2
H1(6a)1
H2(6a)1
0.350619(16)0.437095(18)0.000076(6)0.01301(3)1
0.336715(16)0.416989(16)0.253788(6)0.01096(3)1
0.03301(3)0.86250(3)0.294248(18)0.00942(5)1
-.0153(2)1.0306(2)0.29249(12)0.0104(3)1
0.0893(3)0.6996(3)0.29608(14)0.0127(4)1
0.2479(3)1.0085(3)0.27293(12)0.0122(4)1
-.1833(3)0.7162(3)0.31529(11)0.0132(4)1
-.0432(2)1.1355(2)0.29186(13)0.0131(3)1
0.1307(3)0.6040(3)0.29681(13)0.0184(4)1
0.3819(2)1.0975(2)0.25973(12)0.0163(4)1
-.3178(2)0.6265(3)0.32912(12)0.0166(4)1
0.3238(2)0.6194(2)0.12817(12)0.0175(3)1.
0.257(5)0.648(4)0.114(2)0.0261
0.413(5)0.697(5)0.134(2)0.0261
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Cs1(6a)1
Cs2(6a)1
Ni1(6a)2
C1(6a)2
C2(6a)2
C3(6a)2
C4(6a)2
N1(6a)-3
N2(6a)-3
N3(6a)-3
N4(6a)-3
O1(6a)-2
H1(6a)1
H2(6a)1
0.01107(6)0.01346(6)0.01283(7)0.00487(5)0.00060(4)0.00047(4)
0.00980(5)0.01020(5)0.01252(6)0.00473(4)-0.00078(4)-0.00071(4)
0.00834(11)0.00802(11)0.01197(10)0.00416(9)0.00097(9)0.00055(10)
0.0087(7)0.0097(8)0.0108(7)0.0031(6)0.0007(7)0.0001(7)
0.0123(8)0.0093(8)0.0146(8)0.0041(7)0.0011(7)0.0010(8)
0.0125(9)0.0105(9)0.0154(9)0.0071(7)-0.0017(7)0.0000(7)
0.0147(9)0.0121(9)0.0120(8)0.0061(8)-0.0006(7)-0.0007(7)
0.0130(8)0.0137(8)0.0128(7)0.0069(7)0.0002(7)-0.0002(7)
0.0200(9)0.0171(9)0.0200(9)0.0106(8)0.0028(8)0.0010(8)
0.0127(8)0.0156(8)0.0198(9)0.0065(7)0.0008(7)0.0027(7)
0.0133(8)0.0149(9)0.0185(9)0.0047(7)-0.0003(7)-0.0024(7)
0.0145(7)0.0141(8)0.0257(8)0.0085(7)0.0008(7)0.0017(7)
000000
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