ICSD for WWW

Details of the selected entries


1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=411287 Help
TitleUnusually high porosity in polymeric cluster cyanides: the synthesis and crystal structure of (H5 O2)2 Zn3 (Re6 Se8 (C N)6)2 x 20(H2 O).
AuthorsNaumov, N.G.;Virovets, A.V.;Fedorov, V.E.
ReferenceInorganic Chemistry Communications (2000) 3, 71-72
Link XRef SCOPUS Google
CompoundC12 H46 N12 O22 Re12 Se16 Zn3 - Dioxonium trizinc bis(octa-mue3-seleno-octahedrohexakis(cyanorhenate(III)) icosahydrate [A3B12C12X12Y16Z22] [hR246] [f11 e2 c2 b] []
Cell19.1790(20), 19.1790(20), 19.1790(20), 52.97(1), 52.97(1), 52.97(1)
R3-CR (167) V=4166.37
RemarksR=0.122300 :
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.
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.
Temperature factors of O-atoms probably B.

Atom (site) Oxid. x, y, z, B, Occupancy
Re1(12f)3
Re2(12f)3
Se1(4c)-2
Se2(12f)-2
Se3(12f)-2
Se4(4c)-2
Zn1(6e)2
C1(12f)2
N1(12f)-3
C2(12f)2
N2(12f)-3
O1(6e)-2
O2(12f)-2
O3(12f)-2
O4(2b)-2
O5(12f)-2
H1(2*)1
0.620.720.5401
0.580.750.6801
0.590.590.5901
0.450.790.6501
0.650.850.5101
0.710.710.7101
0.540.950.2501
0.590.800.4301
0.570.840.3601
0.500.870.7201
0.470.930.7301
0.250.940.5501
0.320.740.5901
0.250.590.7101
0.50.50.501
0.410.740.4001
046.
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Re1(12f)3
Re2(12f)3
Se1(4c)-2
Se2(12f)-2
Se3(12f)-2
Se4(4c)-2
Zn1(6e)2
C1(12f)2
N1(12f)-3
C2(12f)2
N2(12f)-3
O1(6e)-2
O2(12f)-2
O3(12f)-2
O4(2b)-2
O5(12f)-2
H1(2*)1
0.020.010.01-.00-.00-.00
0.020.010.02-.00-.00-.01
0.030.030.03-.01-.01-.01
0.020.020.03-.00-.01-.01
0.040.020.03-.01-.01-.00
0.040.040.04-.02-.02-.02
0.020.020.020.00-.01-.01
0.020.010.02-.00-.01-.00
0.020.030.03-.010.00-.01
0.050.010.04-.01-.02-.00
0.040.020.02-.00-.01-.01
0.300.510.51-.25-.25-.04
0.242.000.69-.44-.07-.77
0.201.430.490.27-.23-.67
0.330.330.33-.04-.04-.04
0.660.320.80-.39-.270.01
000000

Demo database


Copying or publishing either the ICSD data or software without written permission is illegal.
The ICSD database is copyright © 2018 by Fachinformationszentrum (FIZ) Karlsruhe
The PHP-mySQL WWW interface is copyright © 2003-2015 by Peter Hewat
The 3D crystal structure visualisation software, xtal-3d is copyright © 1994-2015 by Marcus Hewat
The PHP-JMOL drawing software is copyright © 2006-2015 by Alan Hewat
Please report technical problems with ICSD for WWW to alan.hewat[a]neutronoptics.com (Alan Hewat).