Crystal data and structure refinement for 5.9
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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Crystal structure of [UO2(NH3)5]NO3·NH3
... 5. Refinement Crystal data, data collection and structure refinement details are summarized in Table ...The structure was solved by the heavy-atom method and all ...
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Crystal structure of Na2HfSi2O7 by Rietveld refinement
... The structure of triclinic disodium hafnium disilicate, Na 2 HfSi 2 O 7 , has been determined by laboratory powder X-ray diffraction and refined by the Rietveld ...The structure is a framework made of ...
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Crystal structure of 9 methacryloylanthracene
... absent in the calculated structure. The planes of the anthryl and methacryloyl moieties are nearly perpendicular with a dihedral angle of 88.30 (3) (but about 12 from perpendicular in the calculated ...
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5. Crystal Structure Determinations
... In order to rationalise certain characteristics (like electron-donating properties, aromaticity and rigidity of bulky groups) of complexes with no or very little data available , it is helpful to do so in context ...
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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 ...AO 9 polyhedra are linked together by XO 4 tetrahedra, with three of the oxygen atoms belonging to one column and the fourth to an adjacent column (Elliott, ...
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Crystal structure of 5 hydroxy 5 propylbarbituric acid
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of ...
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Crystal structure of 5 hydroxymethyl 2 methoxyphenol
... quinolinic central nucleus and alcoholic –OH group at the side-chains exhibited anti-mycobacterial activity (Matteelli et al., 2010). β-Amino alcohols are a class of compounds with a wide range of bioactivities, such as ...
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Crystal structure of 4,6 dichloro 5 methylpyrimidine
... The molecular structure of the title compound is shown in Fig. 1. The molecule is planar, as is typical in benzenes substituted by halogen atoms and methyl groups, with an r.m.s. deviation for all non-H atoms of ...
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Data Mining Chemistry and Crystal Structure
... TVDI B TDFOBSJP JU XPVME CF SFBTPOBCMF UP VTF JPOJD TJNJMBSJUZ UP HBUIFS EBUB GSPN BDSPTT TJNJMBS DIFNJTUSJFT 8F DPVME JODMVEF EBUB GSPN JPOT XJUI IJHI JPOJD TVCTUJUVUJPOBM TJNJMBSJUZ MJ[r] ...
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Crystal structure of 9 (4 bromobutyl) 9H fluorene 9 carboxylic acid
... An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement . Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of ...
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R Phase Structure Refinement Using Electron Diffraction Data
... Another reason could be the presence of a small amount of the B19 martensite in the R matrix. In the present work, the same material as in 6) was used, and some traces of the B19 martensite were indeed occasionally ...
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Crystal structure of 5 tert butyl 10,15,20 triphenylporphyrin
... The structure was refined as a two-component inversion ...of 5-tert-butyl- porphyrin following a reported literature procedure for similar compounds (Fazekas et ...
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Crystal structure of 2 amino 5 nitropyridinium sulfamate
... 4. Database survey A search of the Cambridge Structural Database (CSD, Version 5.35, May 2014; Groom & Allen, 2014) for the cation 2-amino-5-nitropyridinium gave 42 hits for which there were 36 hits with atomic ...
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Crystal structure of 5 tert butyl 10,15,20 triphenylporphyrin
... The structure was refined as a two-component inversion ...of 5-tert-butyl- porphyrin following a reported literature procedure for similar compounds (Fazekas et ...
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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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Crystal structure of 3 bromo 9 ethyl 9H carbazole
... software used to prepare material for publication: CrystalStructure (Rigaku, 2010). Acknowledgements This research was supported by FP7 REGPOT-2012–2013-1 ICT project CEOSeR under grant agreement No 316010. The authors ...
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Crystal structure of 5 [2 (9H carbazol 9 yl)ethyl] 1,3,4 oxadiazole 2(3H) thione
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ...
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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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