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ICSD for WWW : Details

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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=281679 Help
TitleSynthesis and characterization of Mo6 chalcobromides and cyano-substituted compounds built from a novel ((Mo6 Br(i)6 Y(i)2) L(a)6)(n-) discrete cluster unit (Y(i) = S or Se and L(a) = Br or (C N)).
AuthorsCordier, S.; Naumov, N.G.; Salloum, D.; Paul, F.; Perrin, C.
ReferenceInorganic Chemistry (2004) 43, 219-226
Link XRef SCOPUS SCIRUS Google
CompoundC106 H250.92 Br17.43 Cs0.4 K0.6 Mo18 N29 O15.46 S6.57 - Caesium potassium tetraethylammonium molybdenum bromide sulfide cyanide hydrate (0.4/0.6/11/18/17.43/6.57/18/15.46) [] [cP444] [n m4 l4 k j3 h g3 e3 c b a] []
Cell17.1969(4), 17.1969(4), 17.1969(4), 90., 90., 90.
PM3-M (221) V=5085.7
RemarksR=0.047000 : DEF MXD =C : TEM =291 :
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.

Atom (site) Oxid. x, y, z, B, Occupancy
Cs1(1a)1
K1(1a)1
Mo1(6e)2.032
Mo2(12j)2.032
Br1(24k)-1
S1(24k)-2
C1(6e)2
C2(12j)2
N1(6e)-3
N2(12j)-3
N3(3c)1
C3(24l)0
C4(12h)0
N4(8g)1
C5(48n)0
C6(24m)0
C7(24m)0
C8(24m)0
C9(24m)0
O1(1b)-2
O2(24l)-2
O3(8g)-2
O4(24l)-2
O5(24l)-2
O6(8g)-2
H1(48*)1
H2(48*)0
0000.0618(17)0.402(10)
0000.0618(17)0.598(10)
00.39110(8)00.0615(5)1
0.07684(4)0.50.07684(4)0.0628(4)1
0.15057(6)0.39278(7)00.0810(5)0.727(4)
0.15057(6)0.39278(7)00.0810(5)0.273(4)
00.2627(12)00.104(7)1
0.1676(6)0.50.1676(6)0.095(4)1
00.2004(14)00.203(14)1
0.2129(5)0.50.2129(5)0.136(6)1
0.50.500.081(6)1
0.50.4277(11)-.0567(14)0.116(9)0.5
0.50.3506(11)00.116(10)1
0.2256(6)0.2256(6)0.2256(6)0.089(4)1
0.1628(19)0.284(2)0.2297(19)0.19(2)0.333
0.1336(13)0.3093(8)0.3093(8)0.189(8)1
0.1329(18)0.175(4)0.1329(18)0.36(7)0.333
0.1646(19)0.228(3)0.1646(19)0.16(2)0.333
0.244(4)0.295(2)0.295(2)0.23(3)0.333
0.50.50.50.1260.26(8)
0.409(6)0.259(6)0.50.1260.15(3)
0.374(9)0.374(9)0.374(9)0.1260.10(5)
0.384(3)0.213(3)0.50.1260.25(2)
0.368(5)0.278(4)0.50.1260.17(3)
0.402(10)0.402(10)0.402(10)0.1260.09(5)
00.6442
04.5833
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Cs1(1a)1
K1(1a)1
Mo1(6e)2.032
Mo2(12j)2.032
Br1(24k)-1
S1(24k)-2
C1(6e)2
C2(12j)2
N1(6e)-3
N2(12j)-3
N3(3c)1
C3(24l)0
C4(12h)0
N4(8g)1
C5(48n)0
C6(24m)0
C7(24m)0
C8(24m)0
C9(24m)0
O1(1b)-2
O2(24l)-2
O3(8g)-2
O4(24l)-2
O5(24l)-2
O6(8g)-2
H1(48*)1
H2(48*)0
0.0618(17)0.0618(17)0.0618(17)000
0.0618(17)0.0618(17)0.0618(17)000
0.0665(6)0.0514(8)0.0665(6)000
0.0636(5)0.0611(6)0.0636(5)0-.0085(4)0
0.0673(7)0.0759(8)0.0997(9)0.0128(5)00
0.0673(7)0.0759(8)0.0997(9)0.0128(5)00
0.130(12)0.053(11)0.130(12)000
0.103(7)0.077(9)0.103(7)0-.048(9)0
0.27(2)0.072(15)0.27(2)000
0.155(10)0.098(10)0.155(10)0-.090(12)0
0.060(7)0.060(7)0.123(19)000
0.119(18)0.059(11)0.17(2)00-.032(12)
0.17(2)0.068(10)0.26(3)000
0.089(4)0.089(4)0.089(4)0.020(5)0.020(5)0.020(5)
0.16(3)0.28(4)0.12(2)0.16(3)0.05(2)0.07(3)
0.24(2)0.161(10)0.161(10)0.073(11)0.073(11)0.023(12)
0.44(11)0.19(6)0.44(11)0.018(19)-.38(11)0.018(19)
0.14(3)0.20(5)0.14(3)0.00(2)-.04(3)0.00(2)
0.29(8)0.20(3)0.20(3)0.09(4)0.09(4)-.01(4)
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000000
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