UNIT CELL, SPACE GROUP, AND INDEXED X-RAY DIFFRACTION POWDER DATA FOR POTASSIUM HYDROGEN MALONATE, KHC3H2O4

1956 ◽  
Vol 34 (4) ◽  
pp. 563-566 ◽  
Author(s):  
M. P. Gupta ◽  
W. H. Barnes
Keyword(s):  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Potassium Hydrogen

not available

scholarly journals Crystallization and X-ray diffraction analysis of native and selenomethionine-substituted PhyH-DI fromBacillussp. HJB17

2017 ◽  
Vol 73 (11) ◽  
pp. 607-611
Author(s):  
Fang Lu ◽  
Bei Zhang ◽  
Yong Liu ◽  
Ying Song ◽  
Gangxing Guo ◽  
...  
Keyword(s):  
Unit Cell ◽  
Diffusion Method ◽  
Data Sets ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Solvent Content ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Phytases are phosphatases that hydrolyze phytates to less phosphorylatedmyo-inositol derivatives and inorganic phosphate. β-Propeller phytases, which are very diverse phytases with improved thermostability that are active at neutral and alkaline pH and have absolute substrate specificity, are ideal substitutes for other commercial phytases. PhyH-DI, a β-propeller phytase fromBacillussp. HJB17, was found to act synergistically with other single-domain phytases and can increase their efficiency in the hydrolysis of phytate. Crystals of native and selenomethionine-substituted PhyH-DI were obtained using the vapour-diffusion method in a condition consisting of 0.2 Msodium chloride, 0.1 MTris pH 8.5, 25%(w/v) PEG 3350 at 289 K. X-ray diffraction data were collected to 3.00 and 2.70 Å resolution, respectively, at 100 K. Native PhyH-DI crystals belonged to space groupC121, with unit-cell parametersa = 156.84,b = 45.54,c = 97.64 Å, α = 90.00, β = 125.86, γ = 90.00°. The asymmetric unit contained two molecules of PhyH-DI, with a corresponding Matthews coefficient of 2.17 Å3 Da−1and a solvent content of 43.26%. Crystals of selenomethionine-substituted PhyH-DI belonged to space groupC2221, with unit-cell parametersa = 94.71,b= 97.03,c= 69.16 Å, α = β = γ = 90.00°. The asymmetric unit contained one molecule of the protein, with a corresponding Matthews coefficient of 2.44 Å3 Da−1and a solvent content of 49.64%. Initial phases for PhyH-DI were obtained from SeMet SAD data sets. These data will be useful for further studies of the structure–function relationship of PhyH-DI.

The solid solution TbNiIn1−x Ga x

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Myroslava Horiacha ◽  
Galyna Nychyporuk ◽  
Rainer Pöttgen ◽  
Vasyl Zaremba
Keyword(s):  
Solid Solution ◽  
Unit Cell ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Structure Space ◽  
Arc Melting

Abstract Phase formation in the solid solution TbNiIn1−x Ga x at 873 K was investigated in the full concentration range by means of powder X-ray diffraction and EDX analysis. The samples were synthesized by arc-melting of the pure metals with subsequent annealing at 873 K for one month. The influence of the substitution of indium by gallium on the type of structure and solubility was studied. The solubility ranges have been determined and changes of the unit cell parameters were calculated on the basis of powder X-ray diffraction data: TbNiIn1–0.4Ga0–0.6 (ZrNiAl-type structure, space group P 6 ‾ 2 m $P‾{6}2m$ , a = 0.74461(8)–0.72711(17) and c = 0.37976(5)–0.37469(8) nm); TbNiIn0.2–0Ga0.8–1.0 (TiNiSi-type structure, space group Pnma, а = 0.68950(11)–0.68830(12), b = 0.43053(9)–0.42974(6), с = 0.74186(10)–0.73486(13) nm). The crystal structures of TbNiGa (TiNiSi type, Pnma, a = 0.69140(5), b = 0.43047(7), c = 0.73553(8) nm, wR2=0.0414, 525 F 2 values, 21 variables), TbNiIn0.83(1)Ga0.17(1) (ZrNiAl type, P 6 ‾ 2 m $P‾{6}2m$ , a = 0.74043(6), c = 0.37789(3) nm, wR2 = 0.0293, 322 F 2 values, 16 variables) and TbNiIn0.12(2)Ga0.88(2) (TiNiSi type, Pnma, a = 0.69124(6), b = 0.43134(9), c = 0.74232(11) nm, wR2 = 0.0495, 516 F 2 values, 21 variables) have been determined. The characteristics of the solid solutions and the variations of the unit cell parameters are briefly discussed.

Anionische Komplexe [Mo2(O2CPh)4X2]2⊖ mit X = N3, Cl, Br. Die Kristallstruktur von (PPh4)2[Mo2(O2CPh)4Cl2] · 2CH2Cl2 / Anionic Complexes [Mo2(O2C-Ph)4X2]2⊖ with X = N3, Cl, Br. The Crystal Structure of (PPh4)2[Mo2(O2C-Ph)4Cl2] · 2CH2Cl2

1985 ◽  
Vol 40 (1) ◽  
pp. 13-18 ◽  
Author(s):  
Kay Jansen ◽  
Kurt Dehnicke ◽  
Dieter Fenske
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Diffraction Data ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Lattice Constants ◽  
Anionic Complexes

The syntheses and IR spectra of the complexes [Mo2(O2C-Ph)4X2]2⊖ with X = N3, CI, Br and the counter ion PPh4⊕ are reported. The azido and the bromo complexes are obtained from a solution of [Mo2(O2CPh)4] with PPh4N3 in pyridine or by reaction with PPh4Br in CH2Br2, respectively. When (PPh4)2[Mo2(O2CPh)4(N3)2] is dissolved in CH2Cl2, nitrogen is evolved and the complex with X = CI is obtained. The crystal structure of (PPh4)2[Mo2(O2CPh)4Cl2] · 2CH2Cl2 was determined from X-ray diffraction data (5676 observed independent reflexions, R = 0.042). It crystallizes in the monoclinic space group P21/n with four formula units per unit cell; the lattice constants are a = 1549, b = 1400, c = 1648 pm, β = 94.6°. The centrosymmetric [Mo2(O2CPh)4Cl2]2⊖ ion has a rather short Mo-Mo bond of 213 pm, whereas the MoCl bonds are very long (288 pm)

Nitrido-und Oxochlorokomplexe des Vanadiums(V); die Kristallstruktur von AsPh4 [V0C14] Nitrido and Oxochloro Complexes of Vanadium(V); the Crystal Structure of AsPh4[VOCl4]

1980 ◽  
Vol 35 (5) ◽  
pp. 522-525 ◽  
Author(s):  
Gisela Beindorf ◽  
Joachim Strähle ◽  
Wolfgang Liebelt ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Bond Length ◽  
Bond Angle ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Linear Arrangement ◽  
Space Group ◽  
X Ray ◽  
Complex Anions

The complexes AsPh4[Cl4V = N-Cl] and AsPh4[VOCl4] are prepared by the reaction of AsPh4Cl with Cl3VNCl and VOCl3, respectively. The IR spectra indicate C4v symmetry for the complex anions with multiple VN and VO bonds and a linear arrangement for the VNCl-group. AsPh4[VOCl4] crystallizes in the tetragonal space group P4/n with two formula units in the unit cell. The crystal structure was solved by X-ray diffraction methods (R = 0,062, 1096 observed, independent reflexions). The structure consists of AsPh4+ cations and [VOCl4]- anions with symmetry C4v. The extremely short VO bond length corresponds with a VO triple; its steric requirements cause the relatively large bond angle OVCl of 103.4°.

scholarly journals Crystal Chemistry and High-Temperature Behaviour of Ammonium Phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O from the Burned Dumps of the Chelyabinsk Coal Basin

Minerals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 486 ◽  
Author(s):  
Andrey A. Zolotarev ◽  
Elena S. Zhitova ◽  
Maria G. Krzhizhanovskaya ◽  
Mikhail A. Rassomakhin ◽  
Vladimir V. Shilovskikh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Coal Basin ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Mineral Phases

The technogenic mineral phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O from the burned dumps of the Chelyabinsk coal basin have been investigated by single-crystal X-ray diffraction, scanning electron microscopy and high-temperature powder X-ray diffraction. The NH4MgCl3·6H2O phase is monoclinic, space group C2/c, unit cell parameters a = 9.3091(9), b = 9.5353(7), c = 13.2941(12) Å, β = 90.089(8)° and V = 1180.05(18) Å3. The crystal structure of NH4MgCl3·6H2O was refined to R1 = 0.078 (wR2 = 0.185) on the basis of 1678 unique reflections. The (NH4)2Fe3+Cl5·H2O phase is orthorhombic, space group Pnma, unit cell parameters a = 13.725(2), b = 9.9365(16), c = 7.0370(11) Å and V = 959.7(3) Å3. The crystal structure of (NH4)2Fe3+Cl5·H2O was refined to R1 = 0.023 (wR2 = 0.066) on the basis of 2256 unique reflections. NH4MgCl3·6H2O is stable up to 90 °C and then transforms to the less hydrated phase isotypic to β-Rb(MnCl3)(H2O)2 (i.e., NH4MgCl3·2H2O), the latter phase being stable up to 150 °C. (NH4)2Fe3+Cl5·H2O is stable up to 120 °C and then transforms to an X-ray amorphous phase. Hydrogen bonds provide an important linkage between the main structural units and play the key role in determining structural stability and physical properties of the studied phases. The mineral phases NH4MgCl3·6H2O and (NH4)2Fe3+Cl5·H2O are isostructural with natural minerals novograblenovite and kremersite, respectively.

The crystal structure of gersdorffite (III), a distorted and disordered pyrite structure

1968 ◽  
Vol 36 (283) ◽  
pp. 940-947 ◽  
Author(s):  
P. Bayliss ◽  
N. C. Stephenson
Keyword(s):  
Crystal Structure ◽  
Metal Atom ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Partially Ordered ◽  
The Ideal

SummaryThe crystal structure of gersdorffite (III) has been examined with three-dimensional Weissenberg X-ray diffraction data. The unit cell is isometric with a 5·6849 ± 0·0003 Å, space group PI, and four formula units per cell. This structure has the sulphur and arsenic atoms equally distributed over the non-metal atom sites of pyrite. All atoms show significant random displacements from the ideal pyrite positions to produce triclinic symmetry, which serves to distinguish this mineral from a disordered cubic gersdorffite (II) and a partially ordered cubic gersdorffite (I). Factors responsible for the atomic distortions are discussed.

Notizen: Solid State Structure of N,N-Dibenzylhydroxylamine

1995 ◽  
Vol 50 (4) ◽  
pp. 699-701 ◽  
Author(s):  
Norbert W. Mitzel ◽  
Jürgen Riede ◽  
Klaus Angermaier ◽  
Hubert Schmidbaur
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
State Structure ◽  
X Ray Diffraction ◽  
Space Group ◽  
Solid State Structure ◽  
X Ray

The solid-state structure of N,N-dibenzylhydroxylamine (1) has been determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P 21/n with four formula units in the unit cell. N,N-dibenzylhydroxylamine dimerizes to give N2O2H2 sixmembered rings as a result of the formation of two hydrogen bonds O - H ··· N in the solid state.

scholarly journals Die Kristallstruktur von Methylquecksilberazid / The Crystal Structure of Methyl Mercury Azide

1973 ◽  
Vol 28 (7-8) ◽  
pp. 426-428 ◽  
Author(s):  
Ulrich Müller
Keyword(s):  
Crystal Structure ◽  
Radiation Damage ◽  
Diffraction Data ◽  
Methyl Mercury ◽  
Unit Cell ◽  
Outer Side ◽  
Methyl Groups ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

CH3HgN3 crystallizes in the space group P21/c with four molecules per unit cell. The structure was solved by common crystallographic methods using X-ray diffraction data that were collected at a temperature of 100°K. The cooling was necessary to limit the radiation damage of the crystals. The molecules possess an essentially linear C-Hg-N group; in the crystals they are associated to layers bearing the methyl groups on their outer side.

scholarly journals Bulachite, [Al6(AsO4)3(OH)9(H2O)4]⋅2H2O from Cap Garonne, France: Crystal structure and formation from a higher hydrate

2020 ◽  
Vol 84 (4) ◽  
pp. 608-615
Author(s):  
Ian E. Grey ◽  
Emre Yoruk ◽  
Stéphanie Kodjikian ◽  
Holger Klein ◽  
Catherine Bougerol ◽  
...  
Keyword(s):  
Unit Cell ◽  
Orthorhombic Symmetry ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Different Temperatures ◽  
Using Data ◽  
Hydrated Aluminium

AbstractBulachite specimens from Cap Garonne, France, comprise two intimately mixed hydrated aluminium arsenate minerals with the same Al:As ratio of 2:1 and with different water contents. The crystal structures of both minerals have been solved using data from low-dose electron diffraction tomography combined with synchrotron powder X-ray diffraction. One of the minerals has the same powder X-ray diffraction pattern (PXRD) as for published bulachite. It has orthorhombic symmetry, space group Pnma with unit-cell parameters a = 15.3994(3), b = 17.6598(3), c = 7.8083(1) Å and Z = 4, with the formula [Al6(AsO4)3(OH)9(H2O)4]⋅2H2O. The second mineral is a higher hydrate with composition [Al6(AsO4)3(OH)9(H2O)4]⋅8H2O. It has the same Pnma space group and unit-cell parameters a = 19.855(4), b = 17.6933(11) and c = 7.7799(5) Å i.e. almost the same b and c parameters but a much larger a parameter. The structures are based on polyhedral layers, parallel to (100), of composition [Al6(AsO4)3(OH)9(H2O)4] and with H-bonded H2O between the layers. The layers contain [001] spiral chains of edge-shared octahedra, decorated with corner connected AsO4 tetrahedra that are the same as in the mineral liskeardite. The spiral chains are joined together by octahedral edge-sharing to form layers parallel to (100). Synchrotron PXRD patterns collected at different temperatures during heating of the specimen show that the higher-hydrate mineral starts transforming to bulachite when heated to 50°C, and the transformation is complete between 75 and 100°C.

scholarly journals Cloning, purification, crystallization and preliminary X-ray diffraction of the OleC protein fromStenotrophomonas maltophiliainvolved in head-to-head hydrocarbon biosynthesis

2010 ◽  
Vol 66 (9) ◽  
pp. 1108-1110 ◽  
Author(s):  
Janice A. Frias ◽  
Brandon R. Goblirsch ◽  
Lawrence P. Wackett ◽  
Carrie M. Wilmot
Keyword(s):  
Diffraction Data ◽  
Unit Cell ◽  
Biosynthetic Enzyme ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Hydrocarbon Biosynthesis

OleC, a biosynthetic enzyme involved in microbial hydrocarbon biosynthesis, has been crystallized. Synchrotron X-ray diffraction data have been collected to 3.4 Å resolution. The crystals belonged to space groupP3121 orP3221, with unit-cell parametersa=b= 98.8,c= 141.0 Å.

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