Crystal data and structure refinement for 5.11–BAr F 24
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 ...
5
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 1,1′ bis[1,7 dicarba closo dodecaborane(11)]
... 6. Refinement Crystal data, data collection and structure refinement details are summarized in Table ...the refinement was completed with H atoms continuing to be freely ...
13
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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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 ...
6
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 ...thermoelectrics, 24–26 to make property predictions ...
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Crystal structure of 1 ethyl 5 iodoindolin 2 one
... Experimental . Scan width 0.4° ω, Crystal to detector distance 6.20 cm, exposure time 20 s, 17 h for data collection Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) ...
8
Crystal structure of 3 methyl 5 trimethylsilyl 1H pyrazole
... The pyrazole-H atom was located in a difference Fourier map and refined freely. All other H atoms were initially located in a difference Fourier map, but were included in the final refinement using the standard ...
7
Crystal structure of (2 benzyloxypyrimidin 5 yl)boronic acid
... . Refinement of F 2 against ALL ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > σ(F 2 ) is used only for ...
8
Crystal structure of N-(2-hydroxy-5-methylphenyl)benzamide
... planes. Refinement . Refinement of F 2 against ALL ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > σ(F 2 ...
9
Crystal structure of 5 [(4 carboxybenzyl)oxy]isophthalic acid
... . Refinement of F 2 against ALL ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > 2sigma(F 2 ) is used only for ...
9
Crystal structure of (E) 13 (pyrimidin 5 yl)parthenolide
... Diffraction data were collected with the crystal at 90 K, which is standard practice in this laboratory for the majority of flash-cooled crystals. The crystals were large, and could not be cut to size ...
9
Crystal structure of N (2 hydroxy 5 methylphenyl)benzamide
... planes. Refinement . Refinement of F 2 against ALL ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > σ(F 2 ...
8
Crystal structure of bis(2 amino 5 chloropyridinium) tetrachloridocobaltate(II)
... . Refinement of F 2 against ALL ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > σ(F 2 ) is used only for ...
7
Crystal structure of poly[bis(μ2 5 hydroxynicotinato κ2N:O3)zinc]
... . Refinement of F 2 against ALL ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > σ(F 2 ) is used only for ...
7
Crystal structure of (5 methylimidazo[1,2 a]pyridin 2 yl)methanol
... . Refinement of F 2 against all ...on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...of F 2 > σ(F 2 ) is used only for ...
7
Crystal structure of Na2HfSi2O7 by Rietveld refinement
... 20, F-54501 Vandoeuvre les Nancy cedex, ...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 ...
8
Crystal Structure Refinement-A Crystal Log Rap Hers Guide to SHELXL
... standard refinement 10.1.1 Anisotropic displacement parameters 10.1.2 Multiple discrete sites 10.1.3 Hydrogens 10.1.4 Solvent 10.1.5 Standard uncertainties 10.2 Stages of a typical refinem[r] ...
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