Crystal data and structure refinement for SIZ-1
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 a 2:1 co crystal of meloxicam with acetylendicarboxylic acid
... 6. Refinement Crystal data, data collection and structure refinement details are summarized in Table 2. All H atoms were initially located in a difference Fourier map. The ...
10
Crystal structure of 1 [(2,4,6 triisopropylphenyl)sulfonyl]aziridine
... S2. Refinement Crystal data, data collection and structure refinement details are summarized in Table 1. Hydrogen atoms were located from difference Fourier maps, refined ...
9
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 ...
9
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 ...
7
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
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 ...
9
Crystal structure of febuxostat–acetic acid (1/1)
... 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
Protein Structure Refinement Algorithms
... dimensional structure of a protein from its amino acid sequence remains a major chal- lenge in structural ...structures 1 . The knowledge obtained from accurate protein structure prediction could im- ...
146
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 ...
39
Crystal structure of 1 tosyl 1,2,3,4 tetrahydroquinoline
... 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 ...
7
Crystal structure of (1 ethoxyethylidene)dimethylazanium tetraphenylborate
... 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 ...
10
Crystal structure of 2 methoxy 1 nitronaphthalene
... *Correspondence e-mail: [email protected] Received 2 August 2015; accepted 28 August 2015 Edited by W. T. A. Harrison, University of Aberdeen, Scotland The asymmetric unit of the title compound, C 11 H 9 NO 3 , contains ...
9
Crystal structure of 3 aminopyridinium 1′ carboxyferrocene 1 carboxylate
... 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 ...
11
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 ...
8
Crystal structure of 1 (4 formylbenzylidene) 4 methylthiosemicarbazone
... 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 2 cyano 1 methylpyridinium perchlorate
... 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 ...
9
Crystal structure of 2 cyano 1 methylpyridinium bromide
... 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 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 ...
8