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Journal articles on the topic 'Crystal X-ray studies'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Smirnova, Ekaterina S., Nikita I. Snegirev, Igor S. Lyubutin, et al. "Flux growth, structure refinement and Mössbauer studies of Fe1– x Ga x BO3 single crystals." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 6 (2020): 1100–1108. http://dx.doi.org/10.1107/s2052520620014171.

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High-quality Fe1–x Ga x BO3 single crystals (0.0 ≤ x ≤ 1.0) in the form of basal plates were synthesized by the flux technique. The exact content of Fe and Ga and homogeneity of their distribution in the crystal structure were determined by energy-dispersive X-ray spectroscopy. The crystal structure was refined using single-crystal X-ray diffraction data. The electronic and magnetic properties were studied using Mössbauer spectroscopy. It is shown that even a small content of diamagnetic gallium leads to a rearrangement of the crystal structure and essentially changes the magnetic hyperfine pa

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2

Soltis, S., Aina Cohen, Henrik Lemke, et al. "Automated grid-based XFEL diffraction studies of single macromolecular crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C572. http://dx.doi.org/10.1107/s2053273314094273.

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A major challenge of structural investigations of metalloproteins at synchrotrons is the damaging effects of radiation exposure. Even small X-ray doses can reduce or initiate reactions at metal centers modifying the active site. For example, in-situ visible absorption spectroscopy measurements have demonstrated that the heme/copper active site in oxidized ba3 cytochrome oxidase (ba3) is compromised during a single X-ray diffraction exposure. The use of ultrashort X-ray pulses at LCLS provides a means to measure high resolution diffraction before these damage processes occur. To this end, exper

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3

K.Manimekalai, *1 R.Rajasekaran 2. "GROWTH AND CHARACTERISATION OF SACROSINE DOPED POTTASSIUM DIHDROGEN PHOSPHATE CRYSTALS." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 7, no. 1 (2018): 383–92. https://doi.org/10.5281/zenodo.1147558.

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Potassium dihydrogen  phosphate is a material rich in NLO property with wide range of industrial applications. Certain Amino acids are also rich in NLO properties so they are used as dopants. In the present work Sacrosine one of the twenty amino acid is added in the ratio 1:1 molar percentage to KDP. Single crystals were grown by slow evaporation method. The grown crystals were characterized by powder X-ray diffraction, Single crystal X-Ray diffraction, UV–vis. -spectroscopy, Fourier transform infrared spectroscopy (FTIR), SHG efficiency, Dielectric and Micro hardness studies. The s

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4

D. S., Christy, Sahaya Shajan X., and Mahadevan C. K. "Study of Physico-Chemical Properties and Growth Dimension Augmentation of Barium Succinate Single Crystals Grown by Slow Evaporation Technique." Journal of Physical Science 33, no. 1 (2022): 29–49. http://dx.doi.org/10.21315/jps2022.33.1.3.

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Slow evaporation method was adopted to grow barium succinate (BS) single crystals for the first time and diamond shape crystals were successfully synthesised with dimension 14 mm3 × 17 mm3 × 4 mm3. Single crystal x-ray diffraction studies show that the crystal system is monoclinic. Powder x-ray diffraction studies confirmed the crystallinity of the grown BS crystal. From energy dispersive x-ray spectroscopy (EDS) analysis the presence of barium metal was confirmed. The functional group of the BS crystal was confirmed from fourier transform infrared (FTIR) spectrum. The crystals were found to b

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5

Mohammed, Azeezaa Varsha, and Suresh Sagadevan. "Studies on the growth and characterization of L-cysteine hydrogen fluoride single crystal." Materials Science-Poland 37, no. 3 (2019): 304–9. http://dx.doi.org/10.2478/msp-2019-0046.

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AbstractL-cysteine hydrogen fluoride (LCHF) single crystals were grown from aqueous solution. Single crystal X-ray diffraction, FT-IR, UV-Vis-NIR, and TG-DTA were used to test the grown crystals. The specimen dielectric and mechanical behaviors were also studied. Powder X-ray diffraction of the grown crystal was recorded and indexed. The optical properties of the LCHF crystal were determined using UV-Vis spectroscopy. It was found that the optical band gap of LCHF was 4.8 eV. The crystal functional groups were identified using FT-IR. Second harmonic generation (SHG) efficiency of the LCHF was

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6

Ariponnammal, S., and R. Velvizhi. "Structural, Spectroscopic, and Magnetic Studies on Copper Tartrate Crystals." Zeitschrift für Naturforschung A 74, no. 9 (2019): 813–19. http://dx.doi.org/10.1515/zna-2018-0498.

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AbstractCopper tartrate crystals were grown by the gel growth method and characterised by energy-dispersive X-ray (EDAX), scanning electron microscopy, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV-vis spectroscopy, Fourier transform infrared, photoluminescence (PL), electron paramagnetic resonance, and low-temperature magnetic studies in the temperature range 300–20 K. The XRD study confirmed the orthorhombic structure of the crystal and the XPS study established the Cu2+ ions in the crystal. UV-vis study deduced the energy gap as 2.15 eV, confirming the semiconducting n

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7

Ashok Kumar, R., D. Rajan Babu, R. Ezhil Vizhi, N. Vijayan та G. Bhagavannarayana. "Synthesis, Growth and Optical Studies of Mn: α-LiIO₃ Single Crystal". Advanced Materials Research 584 (жовтень 2012): 3–7. http://dx.doi.org/10.4028/www.scientific.net/amr.584.3.

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Manganese doped alpha-lithium iodate have been synthesized and single crystals have been grown for nonlinear optical applications. The grown crystal has been subjected to single crystal X-ray diffraction to confirm the structure. The crystalline perfection was assessed by high-resolution X- ray diffractometer (HRXRD). Second harmonic generation (SHG) efficiency was found to be 71 times than that of KDP. The UV–Vis-NIR spectroscopic study revealed that the grown crystal has good optical transparency in the visible region clearly indicates that Mn doped α-LiIO3 crystals can be used as window mat

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8

Punitha, P., and S. Senthilkumar. "CRYSTAL DEVELOPMENT, THERMAL AND CRYSTALLINE PERFECTION OF POTASSIUM MAGNESIUM COBALT SULFATE HEXAHYDRATE MIXED CRYSTALS." Rasayan Journal of Chemistry 14, no. 04 (2021): 2810–19. http://dx.doi.org/10.31788/rjc.2021.1446571.

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Potassium magnesium cobalt sulfate hexahydrate (KMCS) was synthesized and single crystals were obtained with a slow evaporation solution growth technique (SESGT). KMCS empirical formula is K2Mg0.26Co0.74(SO4)26H2O with the weight of equation 428.34. KMCS crystal exposed monoclinic space groupP21/c, a = 6.1457, b = 12.2208, c = 9.0677, a = g = 90 °, b = 105 °, V = 657.87, Z = 2, 2.162 Mg m-3, in pink colour.The rate of frequency reduction found in powder indicates the crystal stress resulting from the processing of grown crystals. Single crystals are performed with FT-IR and UV-vis spectral st

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9

Rajasekar N and Balasubramanian K. "Studies on the growth and characterization of L-Asparagine Monohydrate Admixtured with Dl- Malic Acid Single Crystals." South Asian Journal of Engineering and Technology 14, no. 6 (2024): 66–78. https://doi.org/10.26524/sajet.2024.14.26.

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Single crystal of L-Asparagine monohydrate admixtured with DL- malic acid (LAMDLM) has been grown by slow evaporation solution growth technique by using deionized water as solvent at room temperature. Optically clear single crystals having dimensions up to 4mm x 3mm x 1mm. Powder X-ray diffraction analysis reveals that LAMDLM crystal crystallizes by Orthorhombic system with the space group of P212121. The physical phase of the product was confirmed by powder x-ray diffraction analysis. The Fourier Transform Infrared (FTIR) spectra of all grown crystals have been recorded in the wavenumber rang

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10

J., Bhuvana, and Madhurambal G. "Effect of trytophan as dopant on potassium acid phthalate single crystals." Chemistry International 1, no. 2 (2015): 87–91. https://doi.org/10.5281/zenodo.1470009.

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Optically transparent single crystals of potassium acid phthalate (KAP, 0.5 g) 0.05 g and 0.1 g (1 and 2 mol %) trytophan were grown in aqueous solution by slow evaporation technique at room temperature. Single crystal X- ray diffraction analysis confirmed the changes in the lattice parameters of the doped crystals. The presence of functional groups in the crystal lattice has been determined qualitatively by FTIR analysis. Optical absorption studies revealed that the doped crystals possess very low absorption in the entire visible region. The dielectric constant has been studied as a function

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11

Igarashi, N., H. Moriyama, T. Fujiwara, Y. Fukumori, and N. Tanaka. "X-ray crystal studies of hydroxylamine oxidoreductase." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C580. http://dx.doi.org/10.1107/s0108767396076416.

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12

Wako, Kei, Kunio Kimura, Yu Yamamoto, et al. "Digital topography with an X-ray CCD camera for characterizing perfection in protein crystals." Journal of Applied Crystallography 45, no. 5 (2012): 1009–14. http://dx.doi.org/10.1107/s0021889812032049.

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Digital X-ray topography using an X-ray CCD camera and conventional X-ray topography using X-ray film were used to investigate tetragonal hen egg-white lysozyme (HEWL) crystals. Previously, clear dislocation images of protein crystals were mainly obtained by film methods. Earlier studies of HEWL crystals using an X-ray CCD camera mainly revealed domain structures. In the present study, dislocation images of the same HEWL crystal have been obtained by using conventional X-ray film and a digital X-ray CCD camera. The results demonstrate that digital topography using an X-ray CCD camera is an eff

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13

A., Jagadesan, Sivakumar N., and Arjunan S. "Growth, structure and spectroscopic studies of an organic optical material: 4-Aminopyridinium 4-nitrophenolate 4-nitrophenol single crystal." Journal of Indian Chemical Society Vol. 96, Jan 2019 (2019): 61–62. https://doi.org/10.5281/zenodo.5652797.

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Department of Physics, RMK Engineering College, Kavarapettai, Chennai-601 206, India <em>E-mail</em>: arjunan_hce@yahoo.co.in Crystal Growth Centre, Anna University, Chennai-600 025, India <em>Manuscript received online 25 August 2018, accepted 09 October 2018</em> Organic nonlinear optical (NLO) crystals play an important role in optical device fabrication. The use of p-nitro phenol for the production of crystalline salt with aromatic base is of considerable interest for the nonlinear optical applications. Single crystals of 4-aminopyridinium 4-nitrophenolate 4-nitrophenol (4AP4NP) were grown

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14

Oliver, Randall L., Jacqueline M. Tremblay, George M. Helmkamp, Lynwood R. Yarbrough, Natalie W. Breakfield, and Marilyn D. Yoder. "X-ray analysis of crystals of rat phosphatidylinositol-transfer protein with bound phosphatidylcholine." Acta Crystallographica Section D Biological Crystallography 55, no. 2 (1999): 522–24. http://dx.doi.org/10.1107/s0907444998009901.

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Phosphatidylinositol-transfer protein (PITP) is a soluble, ubiquitously expressed, highly conserved protein encoded by two genes in humans, rodents and other mammals. A cDNA encoding the alpha isoform of the rat gene was expressed to high levels in Escherichia coli, the protein purified and the homogeneous protein used for crystallization studies. Crystals of rat PITP-α were obtained by vapor-diffusion techniques using the sitting-drop method. Crystals grow within two weeks by vapor-diffusion techniques in the presence of polyethylene glycol 4000. Both crystal forms pack in the monoclinic spac

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15

Mudunuru, Sowmya, Ganapavarapu Veera Raghava Sharma, Chandra Sekhara Rao Gurubilli, Srinivasa Rao G., and Gowri Sankara Rao B. "CHARACTERIZATION OF NANO-DOPED LIQUID CRYSTALS BY X-RAY DIFFRACTION, SCANNING ELECTRON MICROSCOPE AND OPTICAL COLORIMETRY." RASAYAN Journal of Chemistry 17, no. 03 (2024): 838–47. http://dx.doi.org/10.31788/rjc.2024.1738868.

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In this paper, the self-assembling nature of nano-doped liquid crystals is characterized using different techniques. Liquid crystals, namely 4, n-alkoxybenzoic acid (nOBA, where n = 7,8), doped with magnetic nanoparticles (Fe3O4 of size 20nm) are considered for the present study. The structural and morphological properties of nano-doped liquid crystals are determined by the techniques of X-ray diffraction and Scanning Electron Microscopy. Morphological properties like grains, grain boundaries, and crystal defects are elucidated using the scanning electron microscope technique. Structural prope

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16

BRAUN, WOLFGANG, and KLAUS H. PLOOG. "IN SITU STUDIES OF EPITAXIAL GROWTH BY SYNCHROTRON X-RAY DIFFRACTION." Surface Review and Letters 13, no. 02n03 (2006): 155–66. http://dx.doi.org/10.1142/s0218625x06008256.

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X-rays are ideal to study the structure of crystals due to their weak interaction with matter and in most cases allow a quantitative analysis using kinematical theory. To study the incorporation of atoms during crystal growth and to analyze the kinetics on the crystal surface high primary beam intensities available at synchrotrons are required. Our studies of the molecular beam epitaxy growth of III–V semiconductors reveal that, despite their similarity in crystal structure, the surface kinetics of GaAs (001), InAs (001) and GaSb (001) differ strongly. GaAs shows an unexpectedly large coarseni

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17

Manimekalai, R., and S. Chidambaram. "Growth and Characterization of Adipic Acid Doped Potassium Hydrogen Phthalate: A Nonlinear Optical Single Crystal." Asian Journal of Chemistry 32, no. 1 (2019): 79–83. http://dx.doi.org/10.14233/ajchem.2020.22273.

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Adipic acid doped potassium hydrogen phthalate (AAKHP) and pure potassium hydrogen phthalate single crystals were grown by slow evaporation method. Single crystal X-ray diffraction analysis was carried out to determine the lattice parameters in a = 6.47 Å, b = 9.59 Å, c = 13.25 Å and space group of Pca21. This confirms the grown AAKHP belongs to the orthorhombic system. Various diffracting planes of the grown crystal were indexed using powder X-ray diffraction study. Fourier-transform infrared studies confirm the presence of various functional groups in the grown crystal. The transmittance spe

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18

S., Ambikavathy, Madhurambal G., Ravindran B., Menaka N., Malini S., and Kamali S. "Synthesis and characterization of L-Cystine Sodium Nitrate." RESEARCH REVIEW International Journal of Multidisciplinary 03, no. 07 (2018): 146–50. https://doi.org/10.5281/zenodo.1307453.

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In the present work, L-Cystine Sodium nitrate has been grown by a slow evaporation method. The Powder X-ray diffraction analysis was confirmed the crystalline nature. The FT-IR spectral analysis confirmed the various functional groups present in the grown crystal. The good optical property of a crystal was determined by UV-Vis transmittance spectrum. The TGA –DSC analysis confirmed that the crystal was stable up to 231.21oC. NLO studies of the grown L-Cystine Sodium nitrate crystals was determined using Kurtz Powder technique; which is 0.65 times that of KDP.

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19

Biryukova, M. A., Yu M. Kovalev, D. V. Petrov, A. V. Stankevich, and M. A. Shestakov. "DETERMINING THE PARAMETERS OF THE EQUATION OF THE STATE OF MOLECULAR CRYSTALS BASED ON DIFFRACTOMETRIC STUDIES." Bulletin of the South Ural State University series "Mathematics. Mechanics. Physics" 15, no. 3 (2023): 70–78. http://dx.doi.org/10.14529/mmph230308.

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The paper presents the results of determining the crystal structure of PETN, hexogen, and HMX samples by X-ray diffractometry and calculations of the unit cell parameters of molecular crystals associated with the processing of X-ray diffractometry results, and experimental relationships between the unit cell volumes of molecular crystals on temperature. The obtained experimental data on the isobaric compression and expansion of the studied molecular crystals allowed us to specify the thermal component of the equations of the state of molecular crystals and obtain an expression for the isobaric

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20

Klochkova, E. A., D. R. Islamov, A. D. Biktimirov, et al. "EXTRACTION, PURIFICATION, AND CRYSTALLIZATION OF GTPASE ERA FROM STAPHYLOCOCCUS AUREUS." Кристаллография 68, no. 2 (2023): 276–80. http://dx.doi.org/10.31857/s0023476123010137.

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Protein crystal structure studies are an important tool for drug design. The growth of high-quality crystals suitable for X-ray diffraction is the limiting factor and the bottleneck in obtaining the structural data. Here we report the extraction, purification, and crystallization of the protein GTPase Era from the pathogenic bacterium Staphylococcus aureus. In bacterial cells, GTPase Era acts as a ribosome assembly factor. This enzyme is responsible for the cell growth and division. However, its structure is poorly understood. We obtained crystals of Staphylococcus aureus GTPase Era, which can

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21

Natarajan, Karthikeyan, Sathya Duraisamy, and Sivakumar Kandasamy. "Ab initio and DFT study on Cu (II) complex salicylate derivative." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1442. http://dx.doi.org/10.1107/s205327331408557x.

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X -ray diffraction becomes a routine process these decades for determining crystal structure of the materials. Most of the crystal structures solved nowadays is based on single crystal X-ray diffraction because it solves the crystal and molecular structures from small molecules to macro molecules without much human intervention. However it is difficult to grow single crystals of sufficient size and quality for conventional single-crystal X-ray diffraction studies. In such cases it becomes essential that structural information can be determined from powder diffraction data. With the recent deve

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22

DHAVAMURTHY, M., G. PERAMAIYAN, S. SYED SURESH BABU, and R. MOHAN. "SYNTHESIS, GROWTH AND CHARACTERIZATION STUDIES OF p-HYDROXYBENZOIC ACID ADDITION WITH THE GUANIDINIUM CARBONATE SINGLE-CRYSTALS." Journal of Molecular and Engineering Materials 02, no. 03n04 (2014): 1450006. http://dx.doi.org/10.1142/s2251237314500063.

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An organic nonlinear optical (NLO) crystal of Guanidinium carbonate (GUCT) was synthesized by the slow evaporation solution growth method using water as solvent. The GUCT crystalized in the tetragonal crystal system with non-centrosymmetric space group P43212, which has been confirmed by single-crystal X-ray diffraction. The crystalline perfection of the grown crystals has been analyzed by high-resolution X-ray diffraction (HRXRD) rocking curve measurements. The UV-Vis-NIR spectrum studies have been carried out to identify the optical transmittance, lower cut off wavelength and optical band ga

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23

Chai, Ji-Jie, Ming Li, Bing-Ren Huang, et al. "Crystallization and preliminary X-ray diffraction studies of human epidermal growth factor." Acta Crystallographica Section D Biological Crystallography 56, no. 1 (2000): 62–63. http://dx.doi.org/10.1107/s0907444999012615.

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Human epidermal growth factor (hEGF), a 6.2 kDa protein of 53 amino acids with three internal disulfide bridges, has been crystallized by the hanging-drop method. hEGF crystallizes in space group P3121 (or P3221) using MgCl2 as precipitant, with unit-cell parameters a = b = 61.4, c = 87.0 Å. Another type of crystal, obtained using NaCl as precipitant, belongs to a tetragonal point group and has unit-cell dimensions a = b = 102.5, c = 166.6 Å. The trigonal crystals with the smaller unit cell diffract X-rays better and a native data set from a single crystal has been collected to 3.0 Å resolutio

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24

Huang, X. R. "LauePt, a graphical-user-interface program for simulating and analyzing white-beam X-ray diffraction Laue patterns." Journal of Applied Crystallography 43, no. 4 (2010): 926–28. http://dx.doi.org/10.1107/s0021889810015013.

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LauePtis a robust and extremely easy-to-use Windows application for accurately simulating, indexing and analyzing white-beam X-ray diffraction Laue patterns of any crystals under arbitrary diffraction geometry. This program has a user-friendly graphic interface and can be conveniently used by nonspecialists with little X-ray diffraction or crystallography knowledge. Its wide range of applications include (1) determination of single-crystal orientation with the Laue method, (2) white-beam topography, (3) white-beam microdiffraction, (4) X-ray studies of twinning, domains and heterostructures, (

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25

Moovendaran, K., and S. Natarajan. "Unidirectional growth and characterization of L-tartaric acid single crystals." Journal of Applied Crystallography 46, no. 4 (2013): 993–98. http://dx.doi.org/10.1107/s0021889813011680.

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Single crystals of L-tartaric acid (LTA), an organic nonlinear optical material, have been grown using a home-built crystal growth setup (the Moovendaran–Kalyanasundar–Natarajan setup). Crystals of LTA were also grown by the slow evaporation solution technique. These single crystals were characterized using single-crystal X-ray diffraction, high-resolution X-ray diffraction, and IR and UV–Vis–NIR spectroscopy. In addition, measurements of Vickers microhardness, laser damage threshold value and second harmonic generation efficiency are reported. Thermal, dielectric and photoluminescence studies

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26

Dobrianov, I., C. Caylor, S. G. Lemay, K. D. Finkelstein, and R. E. Thorne. "X-ray diffraction studies of protein crystal disorder." Journal of Crystal Growth 196, no. 2-4 (1999): 511–23. http://dx.doi.org/10.1016/s0022-0248(98)00833-1.

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27

Baruchel, José, Marco Di Michiel, Tamzin Lafford, et al. "Synchrotron X-ray imaging for crystal growth studies." Comptes Rendus Physique 14, no. 2-3 (2013): 208–20. http://dx.doi.org/10.1016/j.crhy.2012.10.010.

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Bhatt, Neha, Rajiv Vaidya, S. G. Patel, and A. R. Jani. "X-ray diffraction studies of NbTe2 single crystal." Bulletin of Materials Science 27, no. 1 (2004): 23–25. http://dx.doi.org/10.1007/bf02708479.

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Sacchi, Maurizio, Oumar Sakho, Fausto Sirotti, and Giorgio Rossi. "Surface X-ray dichroism for crystal field studies." Applied Surface Science 56-58 (January 1992): 1–5. http://dx.doi.org/10.1016/0169-4332(92)90205-c.

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Devi, S. Reena, S. Suresh, S. Kalaiyarasi, M. Nizammohideen, and R. Mohan Kumar. "Synthesis, growth, structural, thermal and third order nonlinear optical properties of novel organic single crystal: 4-methylpyridinium 3-nitrophthalate." Materials Science-Poland 36, no. 4 (2018): 597–608. http://dx.doi.org/10.2478/msp-2018-0082.

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AbstractA novel 4-methylpyridinium 3-nitrophthalate (4MP3NP) was synthesized and the crystals were grown by using slow evaporation method. The structural data of the grown crystal was collected by single crystal X-ray diffraction. It revealed that the 4MP3NP crystal belongs to triclinic crystal system with a space group P1. Structure of the synthesized compound was established using SHELXL 97 program package. The crystalline nature and composition of the grown crystal was established using high resolution X-ray diffraction and FT-IR analyses. UV-Vis transmittance and photoluminescence studies

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Nakasako, Masayoshi, Makoto Kimura, and Isamu Yamaguchi. "Crystallization and preliminary X-ray diffraction studies of blasticidin S deaminase from Aspergillus terreus." Acta Crystallographica Section D Biological Crystallography 55, no. 2 (1999): 547–48. http://dx.doi.org/10.1107/s0907444998011809.

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Blasticidin S deaminase from Aspergillus terreus was crystallized with polyethylene glycol 8000. Two types of crystals were grown under the same crystallization conditions. One type grew as thin plates, while the other had a rhombic shape. The rhombic shaped crystal was suitable for high-resolution crystal structure analysis. Precession photographs and diffraction data showed that the crystal belonged to orthorhombic space group P212121, with unit-cell dimensions a = 70.33, b = 146.56 and c = 56.48 Å. The calculated Vm value was acceptable when a tetramer of the enzyme was contained in an asym

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32

Peramaiyan, G., P. Pandi, B. M. Sornamurthy, and R. Mohan Kumar. "Synthesis, Growth and Characterization of Organic Nonlinear Optical L-Asparagine L-Tartrate Single Crystals." Advanced Materials Research 584 (October 2012): 13–17. http://dx.doi.org/10.4028/www.scientific.net/amr.584.13.

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L-asparagine L-tartrate (LAT), an organic compound has been synthesized from aqueous solution and bulk single crystal has been grown by slow evaporation technique. Powder X-ray diffraction studies confirmed the monoclinic structure of the grown LAT crystal. The presence of functional groups of the grown crystal was identified by FTIR studies. Linear optical property of the grown crystal was studied by UV-Vis spectral analysis. Microhardness studies reveal that the crystal possesses relatively higher hardness compared to other organic nonlinear optical crystals. Dielectric response of the L-asp

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Veljović, Elma, Krešimir Molčanov, Mirsada Salihović, et al. "Crystallography and DFT Studies of Synthesized Tetraketones." Acta Chimica Slovenica 69, no. 1 (2022): 243–50. https://doi.org/10.17344/acsi.2021.7329.

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Two tetraketone derivatives, one previously reported and one novel, were synthesized, whose structures have been confirmed by elemental analyses, NMR, HPLC-MS, and IR spectroscopy. The crystal structures of synthesized tetraketones were determined using X-ray single-crystal diffraction. To analyze the molecular geometry and compare with experimentally obtained X-ray crystal data of synthesized compounds 1 (2,2’-((4-nitrophenyl)methylene)bis(5,5-dimethylcyclohexane-1,3-dione)) and 2 (2,2’-((4-hydroxy-3-methoxy-5-nitrophenyl)methylene)bis(5,5-dimethylcyclohexane- 1,3-dione)), DFT calculations we

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Ellefsen, Arzig, Steiner, Wellmann, and Runde. "Optimization of the SiC Powder Source Material for Improved Process Conditions During PVT Growth of SiC Boules." Materials 12, no. 19 (2019): 3272. http://dx.doi.org/10.3390/ma12193272.

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We have studied the influence of different SiC powder size distributions and the sublimation behavior during physical vapor transport growth of SiC in a 75 mm and 100 mm crystal processing configuration. The evolution of the source material as well as of the crystal growth interface was carried out using in situ 3D X-ray computed tomography (75 mm crystals) and in situ 2D X-ray visualization (100 mm crystals). Beside the SiC powder size distribution, the source materials differed in the maximum packaging density and thermal properties. In this latter case of the highest packaging density, the

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Higuchi, Sadaharu, Masayoshi Nakasako, and Toshiaki Kudo. "Crystallization and preliminary X-ray diffraction studies of hyperthermostable glutamate dehydrogenase from Thermococcus profundus." Acta Crystallographica Section D Biological Crystallography 55, no. 11 (1999): 1917–19. http://dx.doi.org/10.1107/s0907444999009981.

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Recombinant glutamate dehydrogenase from a hyperthermophilic archaeon, Thermococcus profundus, was crystallized in the presence of both polyethylene glycol 8000 and lithium sulfate. Four types of crystals having different morphologies appeared in the crystallization trials; however, only one type was suitable for X-ray crystal structure analysis. The crystal belonged to the monoclinic space group P21 and the unit-cell parameters were a = 112.99, b = 163.70, c = 133.07 Å, β = 113.46° at 110 K. The calculated VM value of 3.42 Å3 Da−1 was acceptable when one hexamer of the enzyme, which was the p

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Oreshko, A. P., and A. A. Yakuta. "ON THE HISTORY OF THE BEGINNING OF X-RAY STRUCTURAL STUDIES AT MOSCOW UNIVERSITY." Кристаллография 68, no. 3 (2023): 340–45. http://dx.doi.org/10.31857/s0023476123700224.

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In the general context of the history of the origin of X-ray diffraction analysis in Russia, an interesting episode of the early stage of domestic X-ray structural studies—recording of “hole photographs” by Professor of Moscow University P.N. Lebedev in 1896, which can be interpreted as diffractograms of crystals—is highlighted. In authors’s opinion, specifically this scientific result is the starting point of the development of experimental X-ray methods of studying the crystal structure in Russia. Due to this, P.N. Lebedev can be considered as the inspirer of the famous pioneer scientific wo

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Rani, Radha, Kanika Thukral, Anuj Krishna, et al. "Synthesis and nucleation studies onL-leucine hydrobromide: a promising nonlinear optical material." Journal of Applied Crystallography 47, no. 6 (2014): 1966–74. http://dx.doi.org/10.1107/s1600576714022663.

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To achieve good quality bulk size crystal growth, an assessment of the nucleation kinetics of a semi-organic L-leucine hydrobromide (L-LHBr) crystal was carried out using double-distilled water as solvent medium. The effect on metastable zone width (MSZW) with increasing temperature and on induction period with varied supersaturation level was determined experimentally and was found to be very well in accordance with the nucleation theory prospects. Thereafter, various other nucleation parameters, such as Gibbs free energy and interfacial energy, were also determined. The knowledge of these nu

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Giannini, C., and L. Tapfer. "A High-Resolution Multiple-Crystal Monochromator for X-ray Diffraction Studies." Journal of Applied Crystallography 29, no. 3 (1996): 230–35. http://dx.doi.org/10.1107/s0021889895014439.

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This work proposes a new four-crystal monochromator particularly indicated for applications in the field of high-resolution X-ray diffraction. The monochromator is made of two monolithic crystal elements. The first one is a channel-cut crystal consisting of two symmetrically cut components set in a parallel nondispersive geometry. The second monolithic crystal is composed of two crystal components in a parallel nondispersive geometry but the crystal surfaces are miscut with respect to the diffraction planes. The diffraction geometry for both components of the second monochromator crystal eleme

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Sreenivasan, R. S., N. Kanagathara, G. Ezhamani, N. G. Renganathan, and G. Anbalagan. "Effect of Metal Dopant on Ninhydrin—Organic Nonlinear Optical Single Crystals." Journal of Spectroscopy 2013 (2013): 1–5. http://dx.doi.org/10.1155/2013/386024.

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In the present work, metal (Cu2+)-substituted ninhydrin single crystals were grown by slow evaporation method. The grown crystals have been subjected to single crystal XRD, powder X-ray diffraction, FTIR, dielectric and SHG studies. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in monoclinic system with noncentrosymmetric space group P21 with lattice parametersa=11.28 Å,b=5.98 Å,c=5.71 Å,α=90∘,β=98.57,γ=90∘, andV=381 (Å)3, which agrees very well with the reported value. The sharp and strong peaks in the powder X-ray diffraction pattern confirm the good crysta

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KIRUBAVATHI, K., K. SELVARAJU, and S. KUMARARAMAN. "STUDIES ON GROWTH AND CHARACTERIZATION OF BIS THIOUREA LEAD CHLORIDE: A NOVEL NONLINEAR OPTICAL CRYSTAL." Journal of Nonlinear Optical Physics & Materials 18, no. 01 (2009): 153–59. http://dx.doi.org/10.1142/s0218863509004531.

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Single crystals of the metal-organic nonlinear optical material bis thiourea lead chloride were grown from solution growth technique for the first time. The grown crystals were characterized by single crystal X-ray diffraction analysis to confirm the crystal structure. The presence of various functional groups and the coordination of metal ions to thiourea were confirmed by Fourier transform infrared analysis. UV-Vis. spectrum was recorded to study the optical transparency of the grown crystals. The second order nonlinear optical property of the grown crystal was examined by Kurtz powder techn

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C. Kohila, G. Dinesh Kumar, G. Kavitha, and S. Jyothi. "MOLECULAR STRUCTURE AND COMPUTATIONAL STUDIES OF 1,2–BIS(4-PYRIDYL)ETHANE: 2–NITROBENZENE–1,3,5–TRIOL: AN ORGANIC ADDUCT." RASAYAN Journal of Chemistry, Special Issue (2022): 150–57. http://dx.doi.org/10.31788/rjc.2022.1558218.

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The molecular adduct crystals of 1,2–bis(4-pyridyl)ethane:2–nitrobenzene–1,3,5–triol were synthesized by slow evaporation solution growth method at ambient temperature. The structure of molecular adduct crystal was validated by a Single crystal X-ray diffraction study and it manifests that the adduct crystal belongs to the o triclinic system with space group P1. Computational studies were carried out to understand the nature of the crystals. The various hydrogen bonding interactions were confirmed by Hirshfeld surface analysis.

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Wang, Meitian. "Advancing Native-SAD Phasing at Synchrotron with 13 Real-life Case Studies." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C601. http://dx.doi.org/10.1107/s205327331409398x.

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The key step in elucidating de novo 3D X-ray structures relies on the incorporation of heavy elements into proteins or crystals. Selenomethionine incorporation or heavy metal derivatization are however not always possible and require additional efforts. Exploiting anomalous signals from intrinsically present elements like S, P, and Ca2+ from proteins and nucleic acids, as well as Cl-, SO42-, and PO42- from crystallization solutions, is therefore an appealing alternative. Such a method has been shown to be valid by collecting data from several crystals and combining them(1). Recent developments

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Chandra, D., C. S. Barrett, and D. K. Benson. "X-ray Diffraction Studies of Solid Solutions of Pentaglycerine-Neopentylglycol." Advances in X-ray Analysis 32 (1988): 609–16. http://dx.doi.org/10.1154/s0376030800020978.

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AbstractAn array of molecules that is anisotropic in the extreme has been discovered in certain thermal-energy storage materials and is reported here: neopentylglycol (NPG) and NPG-rich solid solutions with pentaglycerine (PG) have a crystal structure, stable at room temperature, that consists of bimolecular chains of molecules that are all unidirectionally aligned throughout a crystal. There are hydrogen bonds between every molecule in one chain and its neighbors in that chain, but none between molecules of one chain and any molecules of the neighboring parallel chains. Thus there are strong

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Bourne, Philip C., Michail N. Isupov, and Jennifer A. Littlechild. "Crystallization and preliminary X-ray diffraction studies of a novel bacterial esterase." Acta Crystallographica Section D Biological Crystallography 55, no. 4 (1999): 915–17. http://dx.doi.org/10.1107/s0907444998018459.

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A novel bacterial esterase has been crystallized in two forms suitable for X-ray diffraction studies. Crystals have been obtained by vapour-phase diffusion at 290 K using ammonium sulfate as precipitant. The first crystals grew in space group C2 with unit-cell parameters a = 134.7, b = 55.8, c = 110.3 Å, β = 125.1°. A monoclinic data set has been collected to 2.0 Å resolution. Microseeding yielded a second crystal form which grew in space group P212121 with unit-cell parameters a = 57.1, b = 115.4, c = 130.4 Å. Native data from these crystals have been collected to 1.6 Å resolution. A molecula

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Sreedevi, R., A. S. I. Joy Sinthiya, S. C. Vella Durai, T. Balu та P. Murugakoothan. "Структура, ріст та оптичні характеристики монокристалів сульфанілату гуанідинію (GSA)". Physics and Chemistry of Solid State 25, № 2 (2024): 278–83. http://dx.doi.org/10.15330/pcss.25.2.278-283.

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Guanidine Sulphanilate (GSA) single crystal was grown by slow evaporation growth method. Single crystal X-ray diffraction studies show that the crystal grows in a centro symmetric monoclinic system and its space group is P21/c. Optical studies were carried out using UV visible spectroscopy and the grown crystal shows the the lower cutoff wavelength of 220 nm. Photoluminescence studies show that GSA crystals have good luminescence properties. Laser damage threshold was found to be 0.24GW/cm2. Nonlinear optical studies show green light emission.

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M.Kalaiselvan1, &. P. Kumaresan*2. "EFFECT OF DENSITY FUNCTIONAL THEORY, THERMAL STUDIES AND NONLINEAR OPTICAL STUDIES ON COUMARIN DOPED BTCC CRYSTALS." GLOBAL JOURNAL OF ENGINEERING SCIENCE AND RESEARCHES 6, no. 5 (2019): 52–61. https://doi.org/10.5281/zenodo.2677921.

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In the present investigation, Pure and Coumarin doped BTCC crystals were grown by slow evaporation technique at room temperature. Grown crystals have been characterized using single crystal X-ray diffraction, Fourier Transform Infrared Spectroscopy (FTIR), Thermal, UV- visible spectroscopy and NLO studies. The presences of dye were confirmed by FTIR and XRD spectra. The natural bond orbital (NBO) analysis was used to study the stability and charge delocalization of the molecule. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potenti

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Umar, Salman, Rido Farnandi, Hulwa Salsabila, and Erizal Zaini. "Multicomponent Crystal of Trimethoprim and Citric Acid: Solid State Characterization and Dissolution Rate Studies." Open Access Macedonian Journal of Medical Sciences 10, A (2022): 141–45. http://dx.doi.org/10.3889/oamjms.2022.7920.

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BACKGROUND: Trimethoprim is a broad spectrum antimicrobial agent with low solubility in water which causes low bioavailability in systemic circulation. AIM: The purpose of this study was to prepare multicomponent crystals of trimethoprim and citric acid to increase the solubility and dissolution rate of trimethoprim. MATERIALS AND METHODS: Multicomponent crystals were prepared by solvent evaporation method. Characterizations of multicomponent crystalline solid phase properties were carried out by powder X-ray diffraction (PXRD) analysis, differential scanning calorimetry (DSC), FT-

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Glamočlija, Una, Selma Špirtović-Halilović, Mirsada Salihović, et al. "Structure of Biologically Active Benzoxazoles: Crystallography and DFT Studies." Acta Chimica Slovenica 68, no. 1 (2021): 144–50. http://dx.doi.org/10.17344/acsi.2020.6237.

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Using X-ray single crystal diffraction, the crystal structures of biologically active benzoxazole derivatives were determined. DFT calculation was performed with standard 6-31G*(d), 6-31G** and 6-31+G* basis set to analyze the molecular geometry and compare with experimentally obtained X-ray crystal data of compounds. The calculated HOMO-LUMO energy gap in compound 2 (2-(2-hydroxynaphtalen-1-yl)-4-methyl-7-isopropyl-1,3-benzoxazol-5-ol) is 3.80 eV and this small gap value indicates that compound 2 is chemically more reactive compared to compounds 1 (4-methyl-2-phenyl-7-isopropyl-1,3-benzoxazol

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Zhong, Z., C. C. Kao, D. P. Siddons, and J. B. Hastings. "Sagittal focusing of high-energy synchrotron X-rays with asymmetric Laue crystals. II. Experimental studies." Journal of Applied Crystallography 34, no. 5 (2001): 646–53. http://dx.doi.org/10.1107/s0021889801010627.

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The use of bent asymmetric Laue crystals to focus synchrotron X-rays sagittally from 15 to 50 keV is described. A four-bar bender, bending a rectangular planar crystal, produced the necessary sagittal and meridional bending for this unique application. Adjustments of the tilt angle and height of the bent crystal resulted in first- and second-order corrections, respectively, to the dependence of the angle of diffraction on the horizontal position on the crystal. After these corrections, the remaining variation of the diffraction angle was of the order of 10 µrad. The theoretical sagittal focal

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Zhang, Jie-Peng, Pei-Qin Liao, Hao-Long Zhou, Rui-Biao Lin, and Xiao-Ming Chen. "Single-crystal X-ray diffraction studies on structural transformations of porous coordination polymers." Chem. Soc. Rev. 43, no. 16 (2014): 5789–814. http://dx.doi.org/10.1039/c4cs00129j.

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