Additions and Corrections pubs.acs.org/crystal
Correction to Porous Nitrogen Rich Cadmium-Tetrazolate Based Metal Organic Framework (MOF) for H2 and CO2 Uptake Pradip Pachfule and Rahul Banerjee* Cryst. Growth Des. 2011, 11, 5176−5181. DOI: 10.1021/cg201054f. S Supporting Information *
The authors would like to correct and clarify the mistake in the crystallographic information file (CIF) and crystal structure of Cd-4TP-1 reported in the original manuscript. Cd-4TP-1 whose chemical formula was assigned as [Cd3(4TP) 6] in Cmc2 1 space group with elemental formula C138H92Cd12N115 is now corrected and the correct formula of Cd-4TP-1 is [Cd3(4-TP)6] in the same Cmc21 space group with elemental formula C139H92Cd12N120. In the previously reported structure of Cd-4TP-1, we removed the contribution of smeared electron density from Cd8 (5-coordinated) and Cd9 (4-coordinated), which we presumed to be due to the disordered water and DMF molecules (solvates) by applying the SQUEEZE of PLATON suite. However, in the reexamination of the structure we noticed that the part of electron density removed during the SQUEEZE must be due to two 4-tetrazole pyridine ligands. Accordingly, we have modeled and refined the crystal structure considering the electron densities for ligand molecules, where we found that all the Cd metal centers are 6 coordinated. We have located all the carbon and nitrogen molecules for both the 4-tetrazole pyridine ligands. In the additional cycles of refinement, we observed a few smeared electron densities, which could not be modeled due to low intensity. As a result, the Cd-4TP-1 structure to the extent that the coordination network is concerned remains the same except for Cd8 and Cd9 metal centers in the previous as well as the new structure. The only difference is that in the previously reported structure, Cd8 and Cd9 was 5-coordinated and 4-coordinated respectively, whereas in the recent structure all Cd metal centers are 6 coordinated. The previous CIF file (CCDC-838792) was replaced with new CIF file to CCDC (CCDC-886684). The crystal data for the corrected structure of Cd-4TP-1: C139H92Cd12N120, M = 4792.25, tetragonal, space group Cmc21, a = 34.2174(5), b = 40.7361(13), c = 20.3474(2) Å. V = 28361.9(10) Å3, T = 150 K, Z = 4. Dc = 1.124 g cm−3. F(000) = 9392, λ (Mo Kα) = 0.71073 Å, μ = 0.933 mm−1, 2θ max = 28.21°, 48677 reflections measured, 22801 observed [I > 2σ(I)]; R1 = 0.0680; wR2 = 0.2069 (I > 2 σ(I)), R1 = 0.0754; wR2 = 0.2147 (all data) with GOF = 1.084.
■
ASSOCIATED CONTENT
S Supporting Information *
Corrected PDF and crystallographic information file. This material is available free of charge via the Internet at http:// pubs.acs.org.
Published: July 6, 2012 © 2012 American Chemical Society
4292
dx.doi.org/10.1021/cg300827e | Cryst. Growth Des. 2012, 12, 4292−4292
