Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present, and Future

We report the generation and characterization of the most complete collection of metal–organic frameworks (MOFs) maintained and updated, for the first time, by the Cambridge Crystallographic Data Centre (CCDC). To set up this subset, we asked the question “what is a MOF?” and implemented a number of “look-for-MOF” criteria embedded within a bespoke Cambridge Structural Database (CSD) Python API workflow to identify and extract information on 69 666 MOF materials. The CSD MOF subset is updated regularly with subsequent MOF additions to the CSD, bringing a unique record for all researchers working in the area of porous materials around the world, whether to perform high-throughput computational screening for materials discovery or to have a global view over the existing structures in a single resource. Using this resource, we then developed and used an array of computational tools to remove residual solvent molecules from the framework pores of all the MOFs identified and went on to analyze geometrical and ...

[1]  Lars Öhrström,et al.  Coordination polymers, metal-organic frameworks and the need for terminology guidelines , 2012 .

[2]  Randall Q. Snurr,et al.  Structure–property relationships of porous materials for carbon dioxide separation and capture , 2012 .

[3]  Michael J. Cafarella,et al.  Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs , 2013 .

[4]  David S Sholl,et al.  Accelerating applications of metal-organic frameworks for gas adsorption and separation by computational screening of materials. , 2012, Langmuir : the ACS journal of surfaces and colloids.

[5]  Maciej Haranczyk,et al.  Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials , 2012 .

[6]  Peyman Z. Moghadam,et al.  Metal-organic frameworks as biosensors for luminescence-based detection and imaging , 2016, Interface Focus.

[7]  Li Zhang,et al.  Applications of metal-organic frameworks in heterogeneous supramolecular catalysis. , 2014, Chemical Society reviews.

[8]  Jeffrey A. Reimer,et al.  Cooperative insertion of CO2 in diamine-appended metal-organic frameworks , 2015, Nature.

[9]  Omar K Farha,et al.  Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? , 2012, Journal of the American Chemical Society.

[10]  A. Cheetham,et al.  Amorphous metal-organic frameworks for drug delivery. , 2015, Chemical communications.

[11]  Y. Chabal,et al.  When metal organic frameworks turn into linear magnets , 2013, 1302.6886.

[12]  Craig M. Brown,et al.  Methane storage in flexible metal–organic frameworks with intrinsic thermal management , 2015, Nature.

[13]  M. O'keeffe,et al.  Design and synthesis of an exceptionally stable and highly porous metal-organic framework , 1999, Nature.

[14]  A. Emwas,et al.  MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc-MOF for CH4, O2, and CO2 Storage , 2015, Journal of the American Chemical Society.

[15]  T. B. Faust,et al.  Nanomedicine: MOFs deliver , 2015 .

[16]  Maciej Haranczyk,et al.  In silico design of porous polymer networks: high-throughput screening for methane storage materials. , 2014, Journal of the American Chemical Society.

[17]  Randall Q. Snurr,et al.  Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations. , 2014, Journal of materials chemistry. B.

[18]  Peyman Z. Moghadam,et al.  Toward Design Rules for Enzyme Immobilization in Hierarchical Mesoporous Metal-Organic Frameworks , 2016 .

[19]  Randall Q Snurr,et al.  Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. , 2009, Journal of the American Chemical Society.

[20]  D. Fairen-jimenez,et al.  Long lifetime photoluminescence emission of 3D cadmium metal–organic frameworks based on the 5-(4-pyridyl)tetrazole ligand , 2015 .

[21]  Diego A. Gómez-Gualdrón,et al.  Application of Consistency Criteria To Calculate BET Areas of Micro- And Mesoporous Metal-Organic Frameworks. , 2016, Journal of the American Chemical Society.

[22]  Randall Q. Snurr,et al.  Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals , 2016 .

[23]  Chao Zou,et al.  A Sn(IV)-porphyrin-based metal-organic framework for the selective photo-oxygenation of phenol and sulfides. , 2011, Inorganic chemistry.

[24]  Hong-Cai Zhou,et al.  Selective gas adsorption and separation in metal-organic frameworks. , 2009, Chemical Society reviews.

[25]  Diego A. Gómez-Gualdrón,et al.  Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage , 2016 .

[26]  Maciej Haranczyk,et al.  Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals , 2014 .

[27]  Lars Öhrström,et al.  Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013) , 2013 .

[28]  A. Corma,et al.  Engineering metal organic frameworks for heterogeneous catalysis. , 2010, Chemical reviews.

[29]  Ronald A. Smaldone,et al.  Nanoporous carbohydrate metal-organic frameworks. , 2012, Journal of the American Chemical Society.

[30]  C. Wilmer,et al.  Large-scale screening of hypothetical metal-organic frameworks. , 2012, Nature chemistry.

[31]  Randall Q. Snurr,et al.  High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature , 2014 .

[32]  Dennis Sheberla,et al.  Cu₃(hexaiminotriphenylene)₂: an electrically conductive 2D metal-organic framework for chemiresistive sensing. , 2015, Angewandte Chemie.

[33]  Gérard Férey,et al.  Hybrid porous solids: past, present, future. , 2008, Chemical Society reviews.

[34]  Kenji Sumida,et al.  Carbon dioxide capture in metal-organic frameworks. , 2012, Chemical reviews.

[35]  S. Kitagawa,et al.  Soft porous crystals. , 2009, Nature chemistry.

[36]  Nicolaas A. Vermeulen,et al.  Best Practices for the Synthesis, Activation, and Characterization of Metal–Organic Frameworks , 2017 .

[37]  Demetra A. Chengelis,et al.  Near-infrared emitting ytterbium metal-organic frameworks with tunable excitation properties. , 2009, Chemical communications.

[38]  Jared B. DeCoste,et al.  Metal-organic frameworks for air purification of toxic chemicals. , 2014, Chemical reviews.

[39]  Abhoyjit S Bhown,et al.  In silico screening of carbon-capture materials. , 2012, Nature materials.