Interpenetrating metal–organic and inorganic 3D networks: a computer-aided systematic investigation. Part I. Analysis of the Cambridge structural database

CrystEngComm ◽  
2004 ◽  
Vol 6 (65) ◽  
pp. 377-395 ◽  
Author(s):  
V. A. Blatov ◽  
L. Carlucci ◽  
G. Ciani ◽  
D. M. Proserpio
Keyword(s):  
Systematic Investigation ◽  
Cambridge Structural Database ◽  
Computer Aided ◽  
Metal Organic ◽  
Structural Database ◽  
3D Networks

scholarly journals Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

2020 ◽  
Vol 11 (32) ◽  
pp. 8373-8387 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Xiao-Wei Liu ◽  
Rocio Bueno-Perez ◽  
Shu-Dong Wang ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Specific Surface ◽  
Large Scale ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.

Cluster analyses of metal-organic fragments using the dSNAP software

2009 ◽  
Vol 65 (6) ◽  
pp. 707-714
Author(s):  
Anna Collins ◽  
Chick C. Wilson ◽  
Christopher J. Gilmore
Keyword(s):  
Metal Complex ◽  
Computer Program ◽  
Cambridge Structural Database ◽  
Clustering Method ◽  
Cluster Analyses ◽  
Organic Systems ◽  
Different Types ◽  
Metal Organic ◽  
Structural Database

The dSNAP computer program has been used to classify searches of the Cambridge Structural Database for two ligands: —O—CH2—CH2—O— and N(CH2CH2O—)3 commonly found in metal-organic systems. The clustering method used is based on total geometries (i.e. all the lengths and angles involving all the atoms in the search fragment, whether bonded or not) and proved capable of distinguishing in a wholly automatic, objective way between different types of metal complex purely on the basis of the geometry of the ligand and the relative positions of the O atoms to the metals.

scholarly journals Enabling efficient exploration of metal–organic frameworks in the Cambridge Structural Database

CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7152-7161 ◽  
Author(s):  
Aurelia Li ◽  
Rocio Bueno-Perez ◽  
Seth Wiggin ◽  
David Fairen-Jimenez
Keyword(s):  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database ◽  
Efficient Exploration

A tutorial review for mining the ever growing number of metal–organic frameworks data in the Cambridge Structural Database, for MOF scientists of all backgrounds.

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

2017 ◽  
Vol 29 (7) ◽  
pp. 2618-2625 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Seth B. Wiggin ◽  
Andi Tao ◽  
Andrew G. P. Maloney ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database

scholarly journals Estudio DFT de las Propiedades Electrónicas y Reactividad Química en el Cluster de Cobre Hexaquis (mu2-Benzoato- O,O')-hexa-cobre(I)

2018 ◽  
Vol 28 (1) ◽  
Author(s):  
Jean Pierre Chavez Serrano ◽  
José Miguel Díaz R ◽  
Rocio Lizeth Valentín Carhuancho
Keyword(s):  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database ◽  
La Red

Los MOFs (Metal-Organic Frameworks), son una nueva clase de materiales híbridos microporosos definidos como redes extendidas, conformados por iones metálicos unidos mediante enlaces covalentes coordinados con ligandos orgánicos polifuncionales, formando estructuras en 1D, 2D y 3D. Este estudio computacional evalúa las propiedades electrónicas y reactividad química de una sección de la red metal-orgánico (MOFs) para el cobre con ligandos carboxilato (benzoato) reportado en la Cambridge Structural Database (CSD) denominado clúster de cobre hexaquis (m2-Benzoato-O,O')-hexacobre(I), con el fin de explicar el comportamiento de los sitios activos presentes en su estructura. El cálculo se realizó con el programa Q-Chem 4.0, el cual es utilizado para predicciones precisas de estructuras moleculares, reactividades y espectros vibratorios, electrónicos y de RMN, utilizando la interfaz gráfica de Spartan 14 versión 1.1.4 y el funcional de densidad hibrido B3LYP y la función base 6-31G*.

scholarly journals The Cambridge Structural Database

2016 ◽  
Vol 72 (2) ◽  
pp. 171-179 ◽  
Author(s):  
Colin R. Groom ◽  
Ian J. Bruno ◽  
Matthew P. Lightfoot ◽  
Suzanna C. Ward
Keyword(s):  
Experimental Data ◽  
Application Programming Interface ◽  
Structural Chemistry ◽  
Cambridge Structural Database ◽  
Third Party ◽  
Software Applications ◽  
Primary Means ◽  
Metal Organic ◽  
Application Programming ◽  
Structural Database

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

Kilobytes of kilopascals: high-pressure depositions of the Cambridge Structural Database

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Michal Kaźmierczak ◽  
Ewa Patyk-Kaźmierczak
Keyword(s):  
Data Mining ◽  
High Pressure ◽  
Organic Compounds ◽  
Statistical Data ◽  
Cambridge Structural Database ◽  
Depth Analysis ◽  
Metal Organic ◽  
Structural Database ◽  
Statistical Data Mining ◽  
High Pressure Crystallography

The Cambridge Structural Database (CSD) is the largest repository of crystal structures of organic and metal–organic compounds, containing over 1.1 million entries. Over 3300 of the deposits are structures determined under high pressure, with the number being strongly affected by the experimental requirements of the high-pressure techniques. Nevertheless, it still presents a population sufficiently representative for statistical data mining. In this work, an in-depth analysis of this population is presented, showing where contributors of high-pressure depositions come from, which journals high-pressure structures are published in, and also providing information on some trends in high-pressure crystallography and how they have changed over the years elucidated from data collected in the CSD. The ultimate goal of this article is to bring the high-pressure crystallography content in the CSD to a wider audience of scientists.

Metal-Organic Frameworks (MOFs) as Fuels for Advanced Applications: Evaluating and Modifying the Combustion Energy of Popular MOFs

2019 ◽  
Author(s):  
Hatem M. Titi ◽  
Mihails Arhangelskis ◽  
Athanassis Katsenis ◽  
Cristina Mottillo ◽  
Ghada Ayoub ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Energy Content ◽  
Metal Organic Frameworks ◽  
Systematic Investigation ◽  
Combustion Energy ◽  
Metal Organic ◽  
Advanced Applications ◽  
Ligand Replacement

Systematic investigation of combustion energies for popular metal-organic frameworks (MOFs) reveals energy content comparable to conventional energetic materials and can be further modified and dine-tuned by polymorphism and isostructural ligand replacement to yield materials with energy densities comparable to Diesel or kerosene.<br>

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