[PDF] Top 20 Crystal structure of dicesium hydrogen citrate from laboratory single crystal and powder X ray diffraction data and DFT comparison
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Crystal structure of dicesium hydrogen citrate from laboratory single crystal and powder X ray diffraction data and DFT comparison
... the crystal structures of group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we have determined ... See full document
12
Crystal structure of pentasodium hydrogen dicitrate from synchrotron X ray powder diffraction data and DFT comparison
... the crystal structures of Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we have determined ... See full document
13
Crystal structure of trirubidium citrate monohydrate from laboratory X ray powder diffraction data and DFT comparison
... peaks from a structure solution using charge flipping as implemented in Jana2006 (Petrˇı´cˇek et ...the structure with a citrate anion and 3 Rb atoms as ... See full document
9
Crystal structure of anhydrous tripotassium citrate from laboratory X ray powder diffraction data and DFT comparison
... the crystal structures of group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we have determined ... See full document
9
Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison
... the crystal structures of Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we have determined ... See full document
12
A second polymorph of sodium dihydrogen citrate, NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison
... the crystal structures of Group 1 (alkali metal) citrate salts to better understand the anion’s conformational flexibility, deprotonation mode, coor- dination tendencies, and hydrogen bonding, we ... See full document
8
Crystal structure of Pigment Red 254 from X ray powder diffraction data
... solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in ... See full document
7
Crystal structure of trirubidium citrate from laboratory X ray powder diffraction data and DFT comparison
... After the Rietveld refinement, a density functional geometry optimization (fixed experimental unit cell) was carried out using CRYSTAL14 (Dovesi et al., 2014). The basis sets for the C, H, and O atoms were those of ... See full document
9
Crystal structure of dirubidium hydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
... symmetric hydrogen bond (Table 1). The Mulliken overlap population in the hydrogen- acceptor bond is ...this hydrogen bond accounts for ...of crystal energy. The hydroxy group participates in ... See full document
9
Crystal structure of caesium dihydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
... Crystal data, data collection and structure refinement details are summarized in Table ...The powder pattern ...list from a Le Bail fit in GSAS was imported into Endeavour ...for ... See full document
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Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations
... A citrate anion, a K cation, and two Li cations were used as ...(ionizable) hydrogen atom H18 was deduced from the potential intramolecular hydrogen-bonding ... See full document
13
Structural and optical studies of zno nanorods prepared of nanorods prepared by hydrothermal method
... like, X-ray escape peaks, peak distortion and peak ...the X-ray photon with the detector, which ionizes the Si and results in Auger ... See full document
6
Redetermination of the crystal structure of NaTcO4 at 100 and 296 K based on single crystal X ray data
... structural data of such systems are important for the analyses of transmutation rates in homogeneous systems as noted by Kuo et ...the data of previously determined structures (Kuo et ...structural ... See full document
9
Reinvestigation of Na3P based on single crystal data
... the crystal structure and lattice parameters were reported with only limited precision, relying on powder-diffraction data obtained by film methods (Brauer & Zintl, ...the ... See full document
6
Redetermination of the crystal structure of β zinc molybdate from single crystal X ray diffraction data
... of single-crystal X-ray diffraction ...In comparison with previous powder X-ray diffraction studies [Katikaneani & Arunachalam ... See full document
6
Spectral and thermal studies of atenolol glycine single crystal
... The single crystal X-ray diffraction analysis on Glycine doped Atenolol single crystals was recorded using X-ray ...Table.2. Single crystal XRD ... See full document
7
Investigation of the structure of the perovskite system (1 x)BiFeO3 (x) (K0 5Bi0 5)TiO3
... mixed powder rather than a mixed ...maps. From these it can be concluded that the BFO-KBT powder is not a mix of BFO and KBT powder ... See full document
213
Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X ray diffraction data
... 75 ml glass vials. The vials were placed into a box furnace, heated at 623 K for 12 h with a heating rate of 3 K min 1 , cooled down to 423 K, and transferred to a glove box under an Ar atmosphere. The exposed time in a ... See full document
7
Crystal structure of strontium perchlorate anhydrate, Sr(ClO4)2, from laboratory powder X ray diffraction data
... collection: X′Pert Data Collector (PANalytical, 2011); cell refinement: GSAS (Larson & Von Dreele, 2000); data reduction: X′Pert HighScore Plus (PANalytical, 2011); program(s) used to ... See full document
8
The Rietveld Method: Theory and Applications
... the data is rarely a limiting factor in the precision of the structural ...of Structure refinement in 1969 has now smeared out to a host of ...Apart from the usual studies on “dead” samples - the ... See full document
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