Crystal data and structure refinement for SIZ-8
New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K
... 4. Refinement Crystal data, data collection and structure refinement details are summarized in Table 2. Unlike the two previous refine- ments in space group Imam, the unit cell ...
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Reinvestigation of the crystal structure of Ca2Ce8(SiO4)6O2 apatite by Rietveld refinement
... hexagonal crystal system in space group P6 3 ...present structure, type I cations are statistically occupied by Ca and Ce whereas type II cations are solely occupied by ...
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Crystal structure of 8 iodoquinolinium tetrachloridoaurate(III)
... In a 4 ml vial, HAuCl 4 ·3H 2 O (0.12 g, 0.33 mmol), 8-iodoquinoline (0.10 g, 0.39 mmol) and acetonitrile (2 ml) were combined and sonicated for 30 minutes. The 4 ml vial was placed in a 20 ml vial with 5 ml ...
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R Phase Structure Refinement Using Electron Diffraction Data
... atomic structure and not with the variation of the ...single crystal R-phase while the remaining probes orig- inate from boundary regions between the different structural domains and could thus be ignored ...
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Refinement of Mg alloys crystal structure via Nb-based heterogeneous substrates for improved performances
... We also demonstrate that the refinement of the grain structure corre- sponds to increased mechanical performances. In the case of cold chamber high pressure die casting products where the grain size is al- ready ...
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Protein Structure Refinement Algorithms
... dimensional structure of a protein from its amino acid sequence remains a major chal- lenge in structural ...protein structure prediction could im- prove our understanding of how proteins function, aid in ...
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Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structures
... employs data mining and machine learning. Machine learning and data mining have been successfully applied to materials problems across various ...classify crystal structures of inorganic ...reliable ...
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Crystal structure of 8 hydroxyquinolinium 2 carboxy 6 nitrobenzoate monohydrate
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of 1,6 dithiacyclodeca cis 3,cis 8 diene (DTCDD)
... Refinement . Refinement of F 2 against ALL reflections. The weighted R -factor, wR , and goodness of fit, S , are based on F 2 , conventional R -factors, R , are based on F , with F set to zero for negative ...
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Crystal structure of 1 (8 methoxy 2H chromen 3 yl)ethanone
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Synthesis, crystal structure, and cytotoxicity studies of titanacalix[4 and 8]arene complexes
... Acknowledgements We would like to thank the EPSRC UK National Crystallography Service at the University of Southampton for the collection of data (structures 2∙7¼MeCN & 3∙10MeCN). The EPSRC Mass Spectrometry ...
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Crystal structure of pymetrozine
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of oryzalin
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of Ba5In4Sb6
... Refinement . Refinement of F 2 against ALL reflections. The weighted R -factor wR and goodness of fit S are based on F 2 , conventional R -factors R are based on F , with F set to zero for negative F 2 . ...
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Crystal structure of pseudoguainolide
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of cyprodinil
... Refinement . Refinement of F 2 against ALL reflections. The weighted R -factor wR and goodness of fit S are based on F 2 , conventional R -factors R are based on F , with F set to zero for negative F 2 . ...
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Crystal structure of chlorfluazuron
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of fenpropathrin
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of propaquizafop
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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Crystal structure of difenoconazole
... Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The ...
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