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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=280140 Help
TitleCharge density in Ni Cl2 x 4(H2 O) at 295 and 30K.
AuthorsPtasiewicz-Bak, H.;Olovsson, I.;McIntyre, G.J.
ReferenceIC&volume=55&fpage=830&details=yes target=icsd_help>Acta Crystallographica B (1999) 55, 830-840
Link XRef SCOPUS Google
CompoundH8 Cl2 Ni1 O4 - Tetraaquanickel chloride [AX2Y4] [mP60] [e7] []
Cell6.006(3), 9.338(5), 10.986(5), 90., 100.45(3), 90.
P121/N1 (14) V=605.92
RemarksR=0.180000 : T =295 : N

Atom (site) Oxid. x, y, z, B, Occupancy
Ni1(4e)2
Cl1(4e)-1
Cl2(4e)-1
O1(4e)-2
O2(4e)-2
O3(4e)-2
O4(4e)-2
H1(4e)1
H2(4e)1
H3(4e)1
H4(4e)1
H5(4e)1
H6(4e)1
H7(4e)1
H8(4e)1
0.010.160.2601
-.020.360.1201
-.090.300.4201
0.350.220.3301
-.320.110.1901
0.120.040.1301
0.03-.010.3601
0.380.190.4201
0.450.190.2901
-.360.150.1101
-.340.010.1801
0.190.070.0601
0.15-.050.1401
0.17-.060.3801
-.08-.050.3901
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Ni1(4e)2
Cl1(4e)-1
Cl2(4e)-1
O1(4e)-2
O2(4e)-2
O3(4e)-2
O4(4e)-2
H1(4e)1
H2(4e)1
H3(4e)1
H4(4e)1
H5(4e)1
H6(4e)1
H7(4e)1
H8(4e)1
0.010.020.020.000.000.00
0.020.020.02-.000.000.00
0.030.020.020.000.00-.00
0.020.020.02-.00-.000.00
0.020.020.02-.000.00-.00
0.040.030.020.000.00-.00
0.020.030.030.000.000.00
0.070.040.03-.000.00-.00
0.040.070.03-.000.000.00
0.050.070.030.000.000.00
0.030.030.09-.00-.000.00
0.040.070.050.000.020.00
0.050.030.050.010.00-.00
0.040.040.060.010.000.01
0.150.050.130.000.080.03

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