Crystal data and structure refinement for SIZ-3
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 N (3 hydroxyphenyl)succinimide
... Crystal data, data collection and structure refinement details are summarized in Table 2. The hydroxyl H atom was located in a difference Fourier map and freely refined. The C-bound H ...
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Synthesis and crystal structure of NaMgFe(MoO4)3
... 4. Refinement Crystal data, data collection and structure refinement details are summarized in Table ...Fe 3+ and Mg 2+ ...
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Crystal structure of benzo[h]quinoline 3 carboxamide
... 5. Refinement Crystal data, data collection and structure refinement details are summarized in Table 2. All C-bound H atoms constitute aromatic protons, which were attached in ...
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Crystal structure of 3 bromo 2 hydroxybenzoic acid
... 6. Refinement Crystal data, data collection and structure refinement details are summarized in Table 3. Positions of hydrogen atoms bonded to carbon atoms were generated ...
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Crystal structure of 3 amino 1 propylpyridinium bromide
... 6. Refinement The details of crystal data, data collection and structure refinement are summarized in Table ...of refinement, the H atoms bound to atom N2 were refined ...
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Crystal structure of 4 (2 bromopropionyl) 3 phenylsydnone
... S3. Refinement Crystal data, data collection and structure refinement details are summarized in the following ...tables. Refinement of the compound resulted in residual ...
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Crystal structure of 1 methylimidazole 3 oxide monohydrate
... 6. Refinement Crystal data, data collection and structure refinement details are summarized in Table ...The data were not of a sufficient quality to reliably determine the ...
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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 ...
9
Crystal structure of 3 carbamothioylpyridinium thiocyanate
... 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 3 bromo 2 hydroxybenzonitrile
... 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 ...
8
Crystal structure of 4 acetylphenyl 3 methylbenzoate
... 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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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 ...
146
Crystal structure of 2,5 dimethyl 3 (3 methylphenylsulfonyl) 1 benzofuran
... 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 ...
9
Crystal structure of 2 methyl 3 nitrobenzoic anhydride
... 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 ...
6
Crystal structure of 3 acetoxy 2 methylbenzoic acid
... Geometry . Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into ...
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Crystal structure of 1 (2 aminophenyl) 3 phenylurea
... . Refinement of F 2 against ALL ...ALL data will be even ...the refinement, analysis of the data with the TWINROTMAT routine in PLATON (Spek, 2014) indicated the presence of a minor twin ...
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Crystal structure of K[Hg(SCN)3] – a redetermination
... 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 ...
6