What makes a crystal structure report valid
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In this paper, the authors discuss what is needed for proper validation and archival of single crystal X-ray crystallography data, and the difference between valid and value is discussed.About:
This article is published in Inorganica Chimica Acta.The article was published on 2018-01-01 and is currently open access. It has received 55 citations till now.read more
Citations
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Journal ArticleDOI
checkCIF validation ALERTS: what they mean and how to respond.
TL;DR: This paper provides additional background information on the checkCIF procedure and additional details for a number of ALERTS along with options for how to act on them.
Journal ArticleDOI
A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts
Robin Taylor,Peter A. Wood +1 more
TL;DR: The CSD's value in the design of biologically active molecules and the solid forms in which they are delivered is demonstrated and its potential in other commercially relevant areas is described, including gas storage and delivery, thin films, and (opto)electronics.
Journal ArticleDOI
On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds
TL;DR: In this paper, the authors evaluated the quality of the structural models refined against the continuous rotation electron diffraction (cRED) data collected from different crystals of an oxofluoride (FeSeO3F) and a zeolite (ZSM-5).
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[Co3(μ3-O)]-Based Metal-Organic Frameworks as Advanced Anode Materials in K- and Na-Ion Batteries.
TL;DR: In this paper, a new metal-organic framework (Cobtbpy) was synthesized based on the [Co3(μ3-O)] clusters, which has stable, accessible, dense active sites and can be applied in the potassium and sodium ion batteries.
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A dual approach to study the key features of nickel (II) and copper (II) coordination complexes: Synthesis, crystal structure, optical and nonlinear properties
Bharti Mohan,Achintya Jana,Neeladri Das,Sulakshna Bharti,Mukesh Choudhary,Shabbir Muhammad,Shabbir Muhammad,Santosh Kumar,Abdullah G. Al-Sehemi,Abdullah G. Al-Sehemi,Hamed Algarni +10 more
TL;DR: In this paper, a dual approach comprising of experimental and computational techniques was used to report synthesized and characterizations of two novel nickel (II) [Ni(L)2] (1) and copper (II] [Cu(L 2] (2) coordination complexes, which are made through the coordination of 1-(E-(2, 4-dibromophenylimino) methyl) naphthalene-2-ol (HL) ligand.
References
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Single-crystal structure validation with the program PLATON
TL;DR: The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures, and the concepts of validation and the classes of checks carried out by the program PLATON as part of the IUCr checkCIF facility are described.
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Retrieval of Crystallographically-Derived Molecular Geometry Information
Ian J. Bruno,Jason C. Cole,Magnus Kessler,Jie Luo,W. D. Sam Motherwell,Lucy H. Purkis,Barry Smith,Robin Taylor,Richard I. Cooper,Stephanie E. Harris,A. Guy Orpen +10 more
TL;DR: Validation experiments indicate that, with rare exceptions, search results afford precise and unbiased estimates of molecular geometrical preferences.
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X-ray analysis on the nanogram to microgram scale using porous complexes
Yasuhide Inokuma,Shota Yoshioka,Junko Ariyoshi,Tatsuhiko Arai,Yuki Hitora,Kentaro Takada,Shigeki Matsunaga,Kari Rissanen,Makoto Fujita +8 more
TL;DR: A protocol for SCD analysis that does not require the crystallization of the sample is reported, which allows the direct characterization of multiple fractions and unambiguously determined the structure of a scarce marine natural product using only 5 micrograms of the compound.
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The crystallographic information file (CIF) : a new standard archive file for crystallography
TL;DR: The specification of a new standard Crystallographic Information File (CIF) is described, based on the Self-Defining Text Archive and Retrieval (STAR) procedure, and the CIF Core Dictionary is presented in full.
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Triphenylphosphine oxide as a crystallization aid
Margaret C. Etter,Paul W. Baures +1 more