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Synchrotron X-ray Investigation of alpha-Chlorohemin, C34H32ClFeN4O4, an Fe-porphyrin

Published

Author(s)

Winnie K. Wong-Ng, James A. Kaduk, Lawrence P. Cook, B Chakraborty, Greg Brewer

Abstract

X-ray data of a powder sample of alpha-chlorohemin (a member of the porphyrin family), C34H32ClFeN4O4, was collected using synchrotron radiation at the Advanced Photon Source (APS, Argonne National Laboratory). Rietveld Refinement and Density Functional Theory (DFT) calculations were performed for obtaining the structure including positions of hydrogen atoms. The structure was found to be P-1, Z = 2; at 100K the lattice parameters are a = 11.22468(6) Å, b = 13.93930(8) Å, c = 10.79818(9) Å, alpha = 99.6672(6), beta = 108.4124(8), gamma = 106.7175(6), and V = 1471.713(19) Å3, and at 295K, a = 11.43217(7) Å, b = 14.06412(10) Å, c = 10.85390(9) Å, alpha = 98.6655(7), beta = 108.6294(8), gamma = 107.5025(7), and V = 1517.21(2) Å3, Dx=1.427 g/cm3. Experimental reference X-ray patterns have also been determined, which will be included in the Powder Diffraction File (PDF).
Citation
Powder Diffraction
Volume
53

Keywords

¿alpha-Chlorohemin, C34H32ClFeN4O4, crystal structure, synchrotron powder diffraction, MOF, Rietveld Refinements, DFT calculations

Citation

Wong-Ng, W. , Kaduk, J. , Cook, L. , Chakraborty, B. and Brewer, G. (2016), Synchrotron X-ray Investigation of alpha-Chlorohemin, C34H32ClFeN4O4, an Fe-porphyrin, Powder Diffraction, [online], https://doi.org/10.1016/j.solidstatesciences.2016.01.008 (Accessed April 13, 2024)
Created January 28, 2016, Updated November 10, 2018