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The coordination polymer [(DBU-H)(PbI3)](n) (DBU=catena-(1,8-diazabicyclo[5,4,0]-undec-7-ene) was synthesized by self-assembly reaction of DBU and PbI2 at room temperature with pH=6.0 and structurally characterized by means of X-ray single crystal diffraction. It crystallizes in monoclinic system with space group P-2/c and crystal parameters a = 1.1940(2) nm, b = 1.7409(4) mn, c = 0.81347(16) nm, beta = 100.32(3)degrees, chemical formula C9H17N2I3Pb and M-r=741.15, V=1.6635(6) nm(3), Z=4, D-c=2.959 g/cm(3), F(000)=1304, mu(Mo K alpha)=15.687 mm(-1), the final R=0.0389 and wR=0.0635 for 2279 observed reflections with I > 2 sigma(I). Structure analysis shows that the inorgamc anion chain consists of distorted PbI6 octahedra, which shares the same faces with adjacent PbI6 units to form one-dimensional infinite chains along the c-axis. Anion chains are surrounded by protonated (DBU-H)+ cations. Anion chains and cations are in combination with each other by static attracting forces in the crystal to form so-called organic-inorganic hybrid structure. According to the crystal structure data, quantum chemical calculation with DFT at B3LYP level was used to reveal the electronic structure of title compound.
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CHINESE JOURNAL OF CHEMISTRY
ISSN: 1001-604X
CN: 31-1547/O6
Year: 2005
Issue: 10
Volume: 23
Page: 1391-1396
0 . 8 1 9
JCR@2005
5 . 5 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 7
SCOPUS Cited Count: 8
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1