Powder X-ray characterization of lithium thiazolidine-4-carboxylate

2009 ◽  
Vol 24 (1) ◽  
pp. 44-47 ◽  
Author(s):  
S. G. Antonio ◽  
C. O. Paiva-Santos ◽  
P. P. Corbi ◽  
A. C. Massabni ◽  
F. C. Andrade

Powder X-ray diffraction studies of a lithium salt of thiazolidine-4-carboxylic acid (Li-TC4) of composition LiC4H6NSO2 are presented in this paper. Analysis of the synchrotron powder X-ray diffraction data showed that the complex has an orthorhombic symmetry with space group P212121. Unit cell parameters after the refinement using the Pawley method are: a=19.4931(3) Å, b=4.947 77(6) Å, c=6.201 64(8) Å, and V=598.051 Å3.

2017 ◽  
Vol 81 (4) ◽  
pp. 917-922
Author(s):  
Peter Elliott

AbstractThe crystal structure of the copper aluminium phosphate mineral sieleckiite, Cu3Al4(PO4)2 (OH)12·2H2O, from the Mt Oxide copper mine, Queensland, Australia was solved from single-crystal X-ray diffraction data utilizing synchrotron radiation. Sieleckiite has monoclinic rather than triclinic symmetry as previously reported and is space group C2/m with unit-cell parameters a = 11.711(2), b = 6.9233(14), c = 9.828(2) Å, β = 92.88(3)°, V = 795.8(3) Å3and Z = 2. The crystal structure, which has been refined to R1 = 0.0456 on the basis of 1186 unique reflections with Fo > 4σF, is a framework of corner-, edge- and face- sharing Cu and Al octahedra and PO4 tetrahedra.


2013 ◽  
Vol 28 (1) ◽  
pp. 13-17 ◽  
Author(s):  
F. Laufek ◽  
A. Vymazalová ◽  
D.A. Chareev ◽  
A.V. Kristavchuk ◽  
J. Drahokoupil ◽  
...  

The (Ag,Pd)22Se6 phase was synthesized from individual elements by silica glass tube technique and structurally characterized from powder X-ray diffraction data. The (Ag,Pd)22Se6 phase crystallizes in Fm$\overline3$m symmetry, unit-cell parameters: a = 12.3169(2) Å, V = 1862.55(5) Å3, Z = 4, and Dc = 10.01 g/cm3. The crystal structure of the (Ag,Pd)22Se6 phase represents a stuffed 3a.3a.3a superstructure of the Pd structure (fcc), where only 4 from 108 available octahedral holes are occupied. Its crystal structure is related to the Cr23C6 structure type.


2015 ◽  
Vol 71 (9) ◽  
pp. 1189-1193 ◽  
Author(s):  
Yoshiki Aikawa ◽  
Hiroshi Kida ◽  
Yuichi Nishitani ◽  
Kunio Miki

Proper protein folding is an essential process for all organisms. Prefoldin (PFD) is a molecular chaperone that assists protein folding by delivering non-native proteins to group II chaperonin. A heterohexamer of eukaryotic PFD has been shown to specifically recognize and deliver non-native actin and tubulin to chaperonin-containing TCP-1 (CCT), but the mechanism of specific recognition is still unclear. To determine its crystal structure, recombinant human PFD was reconstituted, purified and crystallized. X-ray diffraction data were collected to 4.7 Å resolution. The crystals belonged to space groupP21212, with unit-cell parametersa= 123.2,b= 152.4,c= 105.9 Å.


Author(s):  
Peter-Thomas Naumann ◽  
Charles T. Lauhon ◽  
Ralf Ficner

The sulfurtransferase 4-thiouridine synthetase (ThiI) is involved in the ATP-dependent modification of U8 in tRNA. ThiI fromThermotoga maritimawas cloned, overexpressed and purified. A complex comprising ThiI and a truncated tRNA was prepared and crystallized, and X-ray diffraction data were collected to a resolution of 3.5 Å. The crystals belonged to the orthorhombic space groupP212121, with unit-cell parametersa= 102.9,b= 112.8,c= 132.8 Å.


1987 ◽  
Vol 2 (4) ◽  
pp. 225-226
Author(s):  
Peter Bayliss ◽  
Slade St. J. Warne

AbstractMagnesium-chlorophoenicite may be differentiated from the Mn-analogue chlorophoenicite, because for magnesium-chlorophoenicite at 7Å, whereas for chlorophoenicite.In a review of the literature for the Mineral Powder Diffraction File by Bayliss et al. (1980), powder X-ray diffraction data could not be found of the mineral species magnesium-chlorophoenicite, (Mg,Mn)3Zn2(AsO4)(OH,O)6. Dunn (1981) states that the powder X-ray diffraction data of magnesium-chlorophoenicite is essentially identical to that of chlorophoenicite (Mn analogue) and confirms that the minerals are isostructural.With the crystal structure parameters determined by Moore (1968) for a Harvard University specimen from New Jersey of chlorophoenicite, a powder X-ray diffraction pattern was calculated with the programme of Langhof, Physikalische Chemie Institute, Darmstadt. The calculated pattern was used to correct and complete the indexing of the powder X-ray diffraction data of chlorophoenicite specimen ROM M15667 from Franklin, Sussex County, New Jersey, U.S.A. by the Royal Ontario Museum (PDF 25-1159). With the correctly indexed data of ROM M15667, the unitcell parameters were refined by least-squares analysis and are listed in Table 1.The most magnesium-rich magnesium-chlorophoenicite found in the literature is a description of Harvard University specimen 92803 from Franklin, Sussex County, New Jersey, U.S.A. by Dunn (1981), where Mg is slightly greater than Mn. A 114.6 mm Debye-Schemer film taken of HU92803 with Cu radiation and a Ni filter (CuKα = 1.5418Å) was obtained from Dr. P. Dunn and measured visually. The unit-cell parameters, which were refined by least-squares analysis starting from the unit-cell parameters of PDF 25-1159 in space group C2/m(#12), are listed in Table 1, and give F28 = 4.1(0.050,136) by the method of Smith & Snyder (1979).The hkl, dcalulated, dobserved and relative intensities (I/I1) of HU92803 are presented in Table 2. With the atomic positions and temperature factors of chlorophoenicite determined by Moore (1968), the Mn atomic positions occupied by 50% Mg and 50% Mn, and the unit-cell parameters of HU92803, a powder X-ray diffraction pattern was calculated and Icalculated is recorded in Table 2. A third powder X-ray diffraction pattern was calculated with the Mn atomic positions fully occupied by Mg. Because the atomic scattering factor of Mn is more than twice greater than Mg, chlorophoenicite may be differentiated from magnesium-chlorophoenicite based upon the calculated intensities of the first three reflections given in Table 3.Although the a, c and β unit-cell parameters of chlorphoenicite are similar to those of magnesium-chlorphoenicite, the b unit-cell parameter of chlorophoenicite is significantly greater than that of magnesium-chlorophoenicite (Table 1). The b unit-cell parameter represents the 0–0 distance of the Mn octahedra (Moore, 1968). Since the size of Mn is greater than that of Mg, chlorophoenicite may be differentiated from magnesium-chlorophoenicite based upon the b unit-cell parameter given in Table 1.American Museum of Natural History (New York, N.Y., U.S.A.) specimen 28942 from Sterling Hill, Ogdensburg, New Jersey is composed of willemite, haidingerite and magnesian chlorophoenicite. A spectrographic analysis of the magnesian chlorophoenicite shows As, Mg, Mn and Zn. Powder X-ray diffraction data (PDF 34-190) of the magnesian chlorophoenicite was collected by diffractometer with Cu radiation and a graphite 0002 monochromator (Kα1 = 1.5405) at a scanning speed of 0.125° 2θ per minute. The unit-cell parameters, which were refined by leastsquares analysis starting from the unit-cell parameters of PDF 25-1159, are given in Table 1. Specimen AM 28942 is called chlorophoenicite, because of its large b unit-cell parameter (Table 1), and the I/I1 of 25 for reflection 001 and of 50 for reflection 201 compared to the Icalculated in Table 3.


1996 ◽  
Vol 11 (1) ◽  
pp. 7-8 ◽  
Author(s):  
Hee-Lack Choi ◽  
Nobuo Ishizawa ◽  
Naoya Enomoto ◽  
Zenbe-e Nakagawa

X-ray powder-diffraction data for Pb2(C2O4)(NO3)2·2H2O were obtained. The crystal system was determined to be monoclinic. The unit-cell parameters were refined to a=10.613(2) Å, b=7.947(2) Å, c=6.189(1) Å, and β=104.48(2)°.


2020 ◽  
Vol 84 (4) ◽  
pp. 608-615
Author(s):  
Ian E. Grey ◽  
Emre Yoruk ◽  
Stéphanie Kodjikian ◽  
Holger Klein ◽  
Catherine Bougerol ◽  
...  

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.


Author(s):  
Janice A. Frias ◽  
Brandon R. Goblirsch ◽  
Lawrence P. Wackett ◽  
Carrie M. Wilmot

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.


1998 ◽  
Vol 13 (4) ◽  
pp. 246-248 ◽  
Author(s):  
Nubuo Ishizawa ◽  
Atsushi Saiki ◽  
Kyoji Ohdan ◽  
Mamoru Ai

X-ray powder-diffraction data were collected for a new iron phosphate, Fe(PO4)·0.5H2O, obtained by reducing FePO4 with oxalic acid at 220 °C in the presence of water vapor and oxygen. The crystal system was determined to be orthorhombic with unit-cell parameters a=15.991(6) Å, b=20.156(7) Å, and c=7.223(2) Å.


1994 ◽  
Vol 9 (3) ◽  
pp. 187-188 ◽  
Author(s):  
Hee-Lack Choi ◽  
Naoya Enomoto ◽  
Nobuo Ishizawa ◽  
Zenbe-e Nakagawa

X-ray powder diffraction data for Ti2O2(C2O4)(OH)2·H2O were obtained. The crystal system was determined to be orthorhombic with space group C2221. The unit cell parameters were refined to a = 1.0503(2) nm, b = 1.5509(3) nm, and c = 0.9700(1) nm.


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