Structural Diversity of Metal-Organic Hydrates: A Crystallographic Structural Database Study

Siddiqui, Kafeel Ahmad

doi:10.1134/s0022476618010158

Cited by 5 publications

(4 citation statements)

References 34 publications

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“…What is very clear from the CSD is the great diversity of H-bonding roles that water molecules can play (e.g., Figure ). − Indeed, Clarke et al wondered whether the promiscuity of water might make crystalline hydrates the nemesis of crystal engineering.…”

Section: Fundamental Sciencementioning

confidence: 99%

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

2019

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The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has reaped dividends in numerous and diverse areas of chemical research. Each of the million or so crystal structures in the database was solved for its own particular reason, but collected together, the structures can be reused to address a multitude of new problems. In this Review, which is focused mainly on the last 10 years, we chronicle the contribution of the CSD to research into molecular geometries, molecular interactions, and molecular assemblies and demonstrate its value in the design of biologically active molecules and the solid forms in which they are delivered. Its potential in other commercially relevant areas is described, including gas storage and delivery, thin films, and (opto)electronics. The CSD also aids the solution of new crystal structures. Because no scientific instrument is without shortcomings, the limitations of CSD research are assessed. We emphasize the importance of maintaining database quality: notwithstanding the arrival of big data and machine learning, it remains perilous to ignore the principle of garbage in, garbage out. Finally, we explain why the CSD must evolve with the world around it to ensure it remains fit for purpose in the years ahead.

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Section: Fundamental Sciencementioning

confidence: 99%

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

2019

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“…The water molecules situated in the lattice points are also stabilized by strong O5–H5a···O3 and O7–H7b···O1 hydrogen bonding interactions where an oxygen atom from the lattice water molecule acts as a hydrogen bond donor and acceptor (O7–H7b···O1 and C7–H7···O7, respectively), showing a [1 + 1] type of hydrogen bonding. 16 All hydrogen bond parameters for KA@CP-S are given in Table S2 .…”

Section: Resultsmentioning

confidence: 99%

“…The 2D networks further expand and form 3D supramolecular networks via weak nonclassical C23–H23b···O2 hydrogen bonds in between the hydrogen bond donor active methylene carbons of Bimb and the hydrogen bond acceptor carboxylate oxygen atoms of orotate ligands (Figure ). The water molecules situated in the lattice points are also stabilized by strong O5–H5a···O3 and O7–H7b···O1 hydrogen bonding interactions where an oxygen atom from the lattice water molecule acts as a hydrogen bond donor and acceptor (O7–H7b···O1 and C7–H7···O7, respectively), showing a [1 + 1] type of hydrogen bonding . All hydrogen bond parameters for KA@CP-S are given in Table S2.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of a Mixed-Ligand H-Bonded Cu Coordination Polymer: Exploring the pH-Dependent High Photocatalytic Degradation of Rhodamine 6G, Methyl Violet, Crystal Violet, and Rose Bengal Dyes under Room Illumination

2022

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A new mixed-ligand H-bonded coordination polymer {[Cu 2 (Or) 2 (Bimb) 3 ]•4H 2 O} n (KA@CP-S) has been prepared hydrothermally using basic copper carbonate with 1,4-bis[(1H-imidazol-1yl)methyl]benzene (Bimb) and potassium orotate (OrK) ligands. According to topological studies, KA@CP-S has a new topology with a three-connected uninodal net with point symbol (PS) {8 2 •12} 2 {8} 3 . The KA@CP-S was employed as a catalyst for screening of a series of harmful cationic, anionic, and neutral organic dyes in contaminated water. The photocatalytic degradation study shows that it exhibits good catalytic efficiency for cationic dyes like Crystal Violet (CV, 75.8%), Methyl Violet (MV, 76.8%), and Rhodamine 6G (Rh6G, 86.5%) and Rose Bengal (RB, 76.1%), which is an anionic dye, while for a neutral dye, its catalytic efficiency is only 72% (Neutral Red) at ambient temperature. The effect of pH on photocatalytic degradation was also analyzed. The degradation experiment reveals that the detection limits of KA@CP-S for mostly catalyzed colorant concentrations in contaminated water are 0.60 ppm (CV), 0.20 ppm (RB), 0.33 ppm (MV), and 0.20 ppm (Rh6G) at pH 12, 4, and 10. The degradation of dyes follows pseudo-first-order kinetics. The excellent catalytic property and regeneration ability of KA@CP-S make it a potential and efficient future remedial material for the detection and separation of toxic dyes from wastewater contaminated by industrial effluents.

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“…Most frequently water serves as a donor of two hydrogen bonds and an acceptor of one hydrogen bond, although three other motifs are also relatively common (Figure 12a [282,287,288]). The dual nature of this molecule in respect to H-bonding allowed proposing imbalance in the number of donor and acceptor groups of a polytopic molecule to be the reason for form hydrate appearance [289].…”

Section: Analysis Of the Local Connectivity Of A Solventmentioning

confidence: 99%

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Вологжанина

2019

Crystals

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Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition-structure and structure-property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed. Besides, some unusual applications, the potential for further development and limitations of the CCDC software are reported. Crystals 2019, 9, 478 2 of 40 these fields, the manuscript cites only (i) recent works devoted to the analysis of correlations between intermolecular interactions and properties of a small molecule (for example its inclination to form polymorphs, solvates, and co-crystals), or a corresponding solid (from a well-known requirement for non-linear optical materials to crystallize in acentric space groups, to recent studies devoted to the effect of solvent presence on mechanical properties), and (ii) the corresponding software developed to investigate these correlations and to design novel solid forms with desired physicochemical properties. As the description of structure-property networks describes mainly the papers published in the last 10 years in the field of organic, organometallic, and coordination crystals, then the software under discussion will be limited with those developed by the Cambridge Crystallographic Data Centre (CCDC) for material chemistry and crystallography. Various examples of applications of the CCDC software to functional materials including their combination with other software, and restrictions found, will be given.First, the Cambridge Structural Database (CSD) and components of the CSD-Enterprise will be described in Section 2. Then, some properties related to the appearance of a given supramolecular associate, and the tools to search for an associate in the CSD will be reported in Section 3. The properties of solids dependent on the crystal morphology, the Bravais, Friedel, Donnay, and Harker (BFDH) tool for crystal morphology prediction and its' application to affect crystal morphology, polymorphism, and solvatomorphism will be reported in Section 4. Knowledge-based predictions of H-bonded polymorphism, co-crystal formation, mapping of likely intermolecular interactions, and conformer generation for the synthesis of novel functional materials will be discussed in Section 5, and the analysis of local connectivity and whole architectures of solvent molecules in Section 6. Finally, Section 7 contains information about Python API algorithms compatible with the CSD-Enterprise and about some examples of the successful combination of the CSD-Enterprise tools with exte...

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Structural Diversity of Metal-Organic Hydrates: A Crystallographic Structural Database Study

Cited by 5 publications

References 34 publications

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

Synthesis of a Mixed-Ligand H-Bonded Cu Coordination Polymer: Exploring the pH-Dependent High Photocatalytic Degradation of Rhodamine 6G, Methyl Violet, Crystal Violet, and Rose Bengal Dyes under Room Illumination

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

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