Crystal data and refinement for Structure 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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Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structures
... single crystal data to solve the crystal structures of inorganic, extended solids called “Single Crystal Automated Refinement ...using data mining and machine-learning methods ...
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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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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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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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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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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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Crystal structure of 9 butyl 3 (9 butyl 9H carbazol 3 yl) 9H carbazole
... The X-ray study confirmed the molecular structure and atomic connectivity of the title compound, as illustrated in Fig. 1. The bond distance C4—C4 i of 1.488 (3) Å [symmetry code: (i) -x,-y+2,-z] confirms the ...
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Crystal Structure of the SARS-CoV-2 Non-structural Protein 9, Nsp9
... protein 9 (Nsp9), which is thought to mediate viral replication, overall viru- lence, and viral genomic RNA ...X-ray crystal structure, in an apo form and, unexpectedly, in a peptide-bound form with ...
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Crystal structure of fenbuconazole
... 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 pencycuron
... 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 nuarimol
... 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 metobromuron
... 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 cafenstrole
... In the crystal structure (Fig. 2, Table 1), C11—H11···O2 hydrogen bonds and weak intermolecular C7—H7C···Cg1 (Cg1 is the centroid of the C1–C6 ring) interactions link adjacent molecules, forming ...
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Crystal structure of cyclosulfamuron
... 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 pymetrozine
... 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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