Supporting information

Uranyl coordination polymers incorporating η5-cyclopentadienyliron-functionalized η6-phthalate metalloligands: syntheses, structures and photophysical properties

Andrew T. Kerr,aSayon A. Kumalah,bK. Travis Holman,bRay J. Butcher,cand Christopher L. Cahilla*

aDepartment of Chemistry, The George Washington University, 725 21st St. N.W. Washington, DC 20052

bDepartment of Chemistry, Georgetown University, 37th and O St. N.W. Washington, DC 20057

cDepartment of Chemistry, Howard University, 525 College St. N.W. Washington, DC 20059

Christopher L. Cahill Professor of Chemistry The George Washington University Washington, D.C. 20052 (202) 994 6959 ph (202) 994 5873

Thermal ellipsoid plots of all compounds, fluorescence spectra, PXRD spectra of selected compounds, bond valence summations of atoms of interest, and a description of the CSD search that was performed to find the existing uranyl – metalloligand materials can be found below. X-ray crystallographic files in CIF format can be found in the SI as well. CIFs have also been deposited at the Cambridge Crystallographic Data Centre and may be obtained from by citing deposition numbers 951431 – 951435 for [H2CpFeP][HCpFeP][PF6] and compounds 1-4 respectively.





F1
distance:
U1 / 2.363 / 0.465365
U1' / 2.363 / 0.465365
0.930731

Bond valence summation for thefluorine atom in Compound 1

Bond valence summation for fluorine atoms in Compound 3

F1
distance:
U1 / 2.308 / 0.517389
U2 / 2.307 / 0.518387
1.035777
F2
distance:
U1 / 2.303 / 0.522398
U2 / 2.326 / 0.499753
1.022151
F3
distance:
U1 / 2.323 / 0.50265
U1' / 2.323 / 0.50265
1.0053
F4
distance:
U1 / 2.326 / 0.499753
U1' / 2.326 / 0.499753
0.999506


Bond valence summation for thefluorine atoms in Compound 4

F1
distance:
U1 / 2.341 / 0.485516
U1' / 2.328 / 0.497831
0.983347
F2
distance:
U1 / 2.220 / 0.612992
0.612992
F3
distance:
U1 / 2.323 / 0.50265
U1' / 2.345 / 0.481788
0.984438

Cambridge Structural Database search parameters:

A search of the Cambridge Structural Database (CSD, V1.15) for uranyl containing bimetallic compounds was carried out. The criteria consisted of the uranyl cation (drawn as a central uranium atom with double or triple bonded axial oxygens) and all transition metals or lanthanides yielded approximately 180 structures. The synthetic routes of these structures were investigated to determine if the final compounds were formed via direct assembly or by use of metalloligands.