• Journal of Welding and Joining
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• v.31 no.3
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• pp.31-38
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• 2013

The transition of serrated grain boundary and its effect on liquation behavior in the simulated weld heat-affected zone (HAZ) have been investigated in a wrought Ni-based superalloy Alloy 263. Recently, the present authors have found that grain boundary serration occurs in the absence of adjacent coarse ${\gamma}^{\prime}$ particles or $M_{23}C_6$ carbides when a specimen is direct-aged with a combination of slow cooling from solution treatment temperature to aging temperature. The present study was initiated to determine the interdependence of the serration and HAZ property with a consideration of this serration as a potential for the use of a hot-cracking resistant microstructure. A crystallographic study indicated that the serration led to a change in grain boundary character as special boundary with a lower interfacial energy as those terminated by low-index {111} boundary planes. It was found that the serrated grain boundaries are highly resistant to boron enrichment, and suppress effectively grain coarsening in HAZ. Furthermore, the serrated grain boundaries showed a higher resistance to susceptibility of liquation cracking. These results was discussed in terms of a significant decrease in interfacial energy of grain boundary by the serration.

• Korean Journal of Crystallography
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• v.7 no.2
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• pp.105-112
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• 1996

The structure of the tetra-tert-butyl-dipropionyloxy-dihydroxycalis[4]arene (C50H64O6) has been determined by X-ray diffraction methods. The crystal is monoclinic, space group C2/c, unit cell constant a=16.067(2), b=26.391(17), c=10.335(1)Å, β=94.26(1)°, Z=4, V=4370.2(29)Å3, Dc=1.16, Dm=1.2 gcm-3. The intensity data were collected on an Enraf-Nonius CAD-4 Diffractometer with a graphite monochromated Cu-Kα radiation (λ=1.5418Å). The structure was solved by direct methods and refined by least-squares methods. The final R value was 0.07 for 2354 observed reflections. The molecule has the 1, 3-alternate conformation with own two-fold symmetry axis, : two propionyloxy phenyl groups are up and the other two hydroxy phenyl groups are down.

• Korean Journal of Crystallography
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• v.15 no.1
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• pp.9-17
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• 2004

There are 25 space groups in the trigonal system. Eighteen out of them have a lattice letter P displaying only hexagonal axes, wherease the remaining seven rhombohedral space groups R3(146), $R\={3}$(148), R32(155), R3m(160), R3c(161), $R\={3}m$(166) and $R\={3}c$(167) are described with two corrdinate systems, first with hexagonal axes having three lattice points (0, 0, 0), (2/3, 1/3, 1/3), (1/3, 2/3, 2/3) and second with primitive rhombohedral axes. In this paper, the space group $R\={3}c$ is discussed and the crystal structure of a compound, tris(1,2,3,4-tetraphenylbuta-1,3-dienyl)cyclotriphosphazene, $C_{84}H_{60}N_3P_3$, belonging to the space group $R\={3}c$ is elucidated with both hexagonal and rhombohedral cells.

• Korean Journal of Crystallography
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• v.16 no.2
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• pp.102-106
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• 2005

The crystal structure of the title compound has been analyzed by single crystal X-ray diffraction method. The compound crystallized in the triclinic space group $P\bar{1}$ with a=11.300(6) ${\AA}$, c=18.716(10) ${\AA}$, ${\alpha}=82.833(10)^{\circ}$, ${\beta}=83.042(11)^{\circ}$, ${\gamma}=66.139(10)^{\circ}$, $V=2162(2)\;{\AA}^{3}$, Z=2 and R1=0.661 for 10578 unique reflections. The four $C_{5}Me_{5}$ planar groups from a tetrahedron with a mean dihedral angle $70.92(9)^{\circ}$ among them and the $Ti_{4}O_{6}$ cage sits at the center of the tetrahedron. Each Ti atom in the $Ti_{4}O_{6}$ cage is bonded by three bridging oxygen atoms and coordinated by a $C_{5}Me_{5}$ ligand with a mean distance $2.067{\AA}$ from Ti atoms to the centroids of the four five-membered rings. Two oxygen atoms facing each other in $Ti_{4}O_{6}$ cage are $4.051(3){\AA}$ away in average.

• Bulletin of the Korean Chemical Society
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• v.23 no.1
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• pp.98-102
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• 2002

The structure of a single crystal, grown by a slow cooling a melt of $Ca_{1.29}Bi_{0.14}VO_4$ composition, was analyzed. The crystals belong to the rhombohedral space group R3c and the dimensions of the unit cells are a = 10.848(1)${\AA}$, c = 38.048(6)${\AA}$, V = 3877.6(8)${\AA}^3$ for the pale yellow crystal, and a = 10.857(1), c = 38.063(6)${\AA}$, V = 3885.6(8)${\AA}^3$ for the yellow crystal, respectively. Unit cell dimensions of the crystal were larger than those of the host crystal, $Ca_3(VO_4)_2$, owing to the Bi that replaced Ca in the unit cell. Ca in the unit cell formed six, eight and nine coordinated polyhedra with O atoms and Bi replacing Ca entered the eight or nine coordinated Ca sites with different crystallographic environments in the unit cell. All the V in the unit cell formed four coordinated tetrahedra with O atoms, however V-O bond lengths in the tetrahedra were different from one another.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1274-1274
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• 2001

An anharmonicity is a fundamental quantity shaping the potential for stretching OH vibration in phenol and its derivatives. The phenomenon is examined both by experimental and theoretical methods. FT-IR and NIR spectra of series of phenols derivatives were measured in the range of fundamental and first two Overtones of $_{s}(OH)$ Vibrations in $CCl_4$ solutions. The electronic influence of substituents on the analyzed frequencies is discussed and correlated with $pK_{a}$ parameters. Ab initio MP2/6-31G(d,p) and B3LYP/6-31G(g,p) calculations of the potential for proton movement in OH group were performed. Equilibrium structures were also determined. The frequencies of fundamental and overtones were calculated by Numerov-type procedure. The results of calculations are compared with the experimental data. The best linear correlations were obtained for the results of MP2/6-31G(d,p) calculations. It was shown that some structural parameters are especially sensitive on substitution. The linear correlations were found between those parameters and spectroscopic data. The results of calculation are compared with available crystallographic data.

• Journal of Microbiology and Biotechnology
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• v.18 no.2
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• pp.283-286
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• 2008

The methylenetetrahydrofolate dehydrogenase/cyclohydrolase (MTHFDC) from the thermoacidophilic archaeon Thermoplasma acidophilum is a 30.6kDa molecular-mass enzyme that sequentially catalyzes the conversion of formyltetrahydrofollate to methylenetetrahydrofolate, with a preference for NADP as a cofactor, rather than NAD. In order to elucidate the functional and structural features of MTHFDC from archaeons at a molecular level, it was overexpressed in Escherichia coli and crystallized in the presence of its cofactor, NADP, at 295K using polyethylene glycol (PEG) 4000 as a precipitant. The crystal is a member of the monoclinic space group $P2_1$, with the following unit cell parameters: $a=66.333{\AA},\;b=52.868{\AA},\;c=86.099{\AA},\;and\;{\beta}=97.570^{\circ}$, and diffracts to a resolution of at least $2.40{\AA}$ at the synchrotron. Assuming a dimer in the crystallographic asymmetric unit, the calculated Matthews parameter $(V_M)\;was\;2.44{\AA}^3/Da$ and the solvent content was 49.7%.

• Journal of the Korean Magnetic Resonance Society
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• v.3 no.1
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• pp.44-51
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• 1999

An enzyme derived conformational changes of cobalamine is thought to be important in the homolytic cleavage of Co-C bond which is the first step of catalytic Cl-cycle of coenzyme B12-dependent enzymes. Modern 2D-NMR and NMR-based distance geometric studies were carried out to determine the 3D structure of corrin ring. Homonuclear and heteronuclear correlation NMR experiments were performed for complete 1H-NMR signal assignments. Distances between numerous proton pairs were deduced based on the NOE cross peak intensities and subsequently used as input into the distance geometry program for the 3D structure determination. The detailed 3D structure from the present NMR-based analysis was compared with the result from X-ray crystallographic study, which revealed greater conformational changes occur in benzimidazole group and sugar ring than in macrocyclic corrin and tetrapyrrole. In addition, the distance geometry used in this study was found to be quite useful for NMR-based structure determination of medium-sized molecules that give poor NOE effects arising from their intermediate tumbling rate ($\omega$$\tau$c 1.0).

• Korean Journal of Crystallography
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• v.2 no.2
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• pp.22-27
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• 1991

4-Amino-n-(2,6-dimethyk4-pyrimidnyl) benzenesulfonamide, C12H14N402. Unit cell parameters are a =12.626, b=11.262, c=9.375, a:b:r=90°, V =1333.07h3, D,at=1.390 g /cm3, and λ(Cu-Ka)=1.5418, The space group is Pca21, Orthorhombic. The final R factor of 1068 unique observed reflections is R=0.040. Two pair of molecules which related by symmetry operation has strong hydrogen bond. One is between H(N2) and N(3), and the other is H(NIA) and 0(1).

• Korean Journal of Crystallography
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• v.10 no.1
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• pp.88-93
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• 1999

The complex [Ni(L)](ClO4)2 (1) (L=2,13-bis(2-pyridylmethyl)-3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.1807.12]docosane) has been synthesized and characterized by X-ray crystallography. (1) crystallizes in the triclinic, space group P, with a=10.948(2), b=10.948(2), c=14.911(4) , α=93.73(2), β=93.77(2), γ=99.29(2)o, V=1754.8(7) 3, Z=2, R1(wR2) for 5217 observed reflections of [I>2σ(I)] was 0.048(0.099). The coordination environment around nickel(II) ion shows a distorted octahedron with four secondary and tertially amines of the macrocycle and two nitrogen atoms of pyridylmethyl groups.