Crystal data and structure refinement for SIZ-2
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 ...
5
Crystal structure of 2 pentyloxybenzamide
... 6. Refinement Crystal data, data collection and structure refinement details are summarized in Table 2. All C-bound H atoms were placed in calculated positions and refined ...
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Crystal structure of Na2HfSi2O7 by Rietveld refinement
... Na 2 HfSi 2 O 7 phase, the Hf1O 6 octahedral and the Si2O 4 tetrahedral volumes are about the same as the analogous Zr octahedral and Si tetrahedral volumes in ...
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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 2 [2 (benzyloxy)benzylidene]malononitrile
... . Refinement of F 2 against ALL ...F 2 , conventional R -factors R are based on F , with F set to zero for negative F 2 ...F 2 > σ ( F 2 ) is used only for calculating R ...
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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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Mg rich wolfeite, (FeII,Mg)2(PO4)(OH): structure refinement and Raman spectroscopic data
... tetrahedra. All atoms are on general positions. Four of the eight independent Fe sites contain between 9 and 25% Mg substituting for Fe. Two of these four sites show distorted trigonal-bipyramidal coordination, whereas ...
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Crystal structure of 2 aminopyridinium 6 chloronicotinate
... 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 2 diazoimidazole 4,5 dicarbonitrile
... planes. Refinement . Refinement of F 2 against ALL ...F 2 , conventional R -factors R are based on F , with F set to zero for negative F 2 ...F 2 > σ ( F 2 ) is used only ...
6
Crystal structure of 3 bromo 2 hydroxybenzonitrile
... . Refinement of F 2 against ALL ...F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...F 2 > σ(F 2 ) is used only for calculating R-factors(gt) ...
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Crystal structure of 2 (4 methylbenzylidene)malononitrile
... . Refinement of F 2 against all ...F 2 , conventional R -factors R are based on F , with F set to zero for negative F 2 ...F 2 > σ ( F 2 ) is used only for calculating R ...
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Crystal structure of N′ hydroxypyrimidine 2 carboximidamide
... planes. Refinement . Refinement of F 2 against ALL ...F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...F 2 > σ(F 2 ) is used only for ...
7
Crystal structure of 2 methoxy 1 nitronaphthalene
... Received 2 August 2015; accepted 28 August 2015 Edited by ...Equivalent data for molecule B are 0.008 A ˚ , 65.9 (2) and 0.198 (2) A ˚ , ...the crystal, molecules are linked by weak C—H ...
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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 phenylethanaminium 3 carboxyprop 2 enoate
... . Refinement of F 2 against ALL ...F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...F 2 > 2sigma(F 2 ) is used only for calculating ...
10
Crystal structure of 2 nitro N (2 nitrophenyl)benzamide
... planes. Refinement . Refinement of F 2 against ALL ...F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...F 2 > σ(F 2 ) is used only for ...
9
Crystal structure of 2 {[(2 chlorophenyl)imino]methyl}phenol
... . Refinement on F 2 for ALL reflections except those flagged by the user for potential systematic ...F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 ...F ...
7
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] ...
232
I The Crystal Structure of a New Dimer of Triphenylfluorocyclobutadiene II A Low Temperature Refinement of the Cyanuric Triazide Structure
... was unable to measure the b-axis. The only other crystallographic investigation of rubr ene was.. Again, the structural investigation was halted at this stage; however[r] ...
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