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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=200822 Help
TitleLow-temperature crystal and molecular structure of tetracarbonyl (2-bromoheptahydrotriborato(1-)) manganese (C O)4 Mn B3 H7 Br and a 1H NMR study of the kinetics of its intramolecular hydrogen exchange in solution.
AuthorsChen, M.W.;Calabrese, J.C.;Gaines, D.F.;Hillenbrand, D.F.
ReferenceIC&volume=102&fpage=492&details=yes target=icsd_help>Journal of the American Chemical Society (1980) 102, 492-493
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CompoundC4 H7 B3 Br1 Mn1 O4 - Tetracarbonylmanganese(I) bromide triborane(7) [ABC4X3Y4] [oP80] [d3 c7] []
Cell7.658(3), 9.084(3), 15.426(5), 90., 90., 90.
PMCN (62) V=1073.11
RemarksR=0.053600 :
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.
COORDINATES OF B AND H ATOMS RELATED BY MIRROR PLANE SYMMETRY T

Atom (site) Oxid. x, y, z, B, Occupancy
Br1(4c)1
Mn1(4c)1
O1(4c)-2
O2(8d)-2
O3(4c)-2
C1(4c)2
C2(8d)2
C3(4c)2
B1(4c)-3
B2(8d)-3
H1(8d)1
H2(4c)1
H3(8d)1
H4(8d)1
0.250.100.3301
0.25-.210.0601
0.25-.470.1801
-.03-.34-.0401
0.250.05-.0401
0.25-.370.1301
0.07-.29-.0001
0.25-.04-.0001
0.25-.070.2501
0.13-.040.1601
-.050.060.144.1
0.25-.230.304.1
0.12-.120.214.1
0.08-.140.134.1
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Br1(4c)1
Mn1(4c)1
O1(4c)-2
O2(8d)-2
O3(4c)-2
C1(4c)2
C2(8d)2
C3(4c)2
B1(4c)-3
B2(8d)-3
H1(8d)1
H2(4c)1
H3(8d)1
H4(8d)1
0.050.080.0600-.03
0.020.030.0400-.00
0.050.070.06000.01
0.050.040.05-.00-.000.00
0.050.040.10000.02
0.030.050.0400-.00
0.030.030.04-.000.00-.00
0.030.040.0600-.00
0.040.070.0600-.02
0.030.070.090.00-.01-.02
000000
000000
000000
000000

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