scholarly journals A Ten-Day Course for Chemical Crystallography

2014 ◽  
Vol 70 (a1) ◽  
pp. C1387-C1387
Author(s):  
Charlotte Stern ◽  
Allen Oliver ◽  
Amy Sarjeant
Keyword(s):  
Black Box ◽  
X Ray Diffraction ◽  
General Curriculum ◽  
X Ray ◽  
Practical Applications ◽  
Core Curricula ◽  
Chemical Crystallography ◽  
Structure Solution ◽  
Hands On ◽  
Intensive Course

Crystallography has long been a subject excluded from core curricula in undergraduate and graduate Chemistry programs. Occasionally offered as an elective or special topics course, crystallography remains a "black box" technique to many researchers who rely on it for verification of their work. Students interested in learning the theory and in-depth practical applications are often left to their own devices and seek out workshops, special courses, or one-on-one training. Currently, the authors host a ten-day intensive course on chemical crystallography, covering theory, hands-on experimental technique, and structure solution and refinement for both single crystal and powder X-ray diffraction. Here we describe the features of the course, the general curriculum and the demographics of attendees and faculty instructors.

scholarly journals High-pressure synthesis of REB5O8(OH)2 (RE = Ho, Er, Tm)

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Michael Zoller ◽  
Hubert Huppertz
Keyword(s):  
High Pressure ◽  
Rare Earth ◽  
Ir Spectroscopy ◽  
Earth Metal ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
Pressure Synthesis ◽  
The Rare Earth

AbstractThe rare earth oxoborates REB5O8(OH)2 (RE = Ho, Er, Tm) were synthesized in a Walker-type multianvil apparatus at a pressure of 2.5 GPa and a temperature of 673 K. Single-crystal X-ray diffraction data provided the basis for the structure solution and refinement. The compounds crystallize in the monoclinic space group C2 (no. 5) and are composed of a layer-like structure containing dreier and sechser rings of corner sharing [BO4]5− tetrahedra. The rare earth metal cations are coordinated between two adjacent sechser rings. Further characterization was performed utilizing IR spectroscopy.

scholarly journals High-pressure synthesis and characterization of the non-centrosymmetric scandium borate ScB6O9(OH)3

2020 ◽  
Vol 75 (6-7) ◽  
pp. 597-603
Author(s):  
Birgit Fuchs ◽  
Hubert Huppertz
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure High Temperature ◽  
Structure Solution ◽  
Temperature Experiment ◽  
Pressure Synthesis

AbstractThe non-centrosymmetric scandium borate ScB6O9(OH)3 was obtained through a high-pressure/high-temperature experiment at 6 GPa and 1473 K. Single-crystal X-ray diffraction revealed that the structure is isotypic to InB6O9(OH)3 containing borate triple layers separated by scandium layers. The compound crystallizes in the space group Fdd2 with the lattice parameters a = 38.935(4), b = 4.4136(4), and c = 7.6342(6) Å. Powder X-ray diffraction and vibrational spectroscopy were used to further characterize the compound and verify the proposed structure solution.

scholarly journals Optimization in S-SAD phasing - difference between solved and unsolved structure

2014 ◽  
Vol 70 (a1) ◽  
pp. C613-C613
Author(s):  
Jan Stránský ◽  
Tomáš Kovaľ ◽  
Lars Østergaard ◽  
Jarmila Dušková ◽  
Tereza Skálová ◽  
...  
Keyword(s):  
Data Processing ◽  
De Novo ◽  
Protein Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
Sad Phasing ◽  
Optimal Values ◽  
Grant Agency ◽  
Intensity Reading

Development of X-ray diffraction technologies have made de novo phasing of protein structures by single-wavelength anomalous dispersion by sulphur (S-SAD) more common. As anomalous differences in the sulphur atomic factors are in the order of errors of measurement, careful intensity reading and data processing are crucial. S-SAD was used for de novo phasing of a small 12 kDa protein with 4 sulphur atoms per molecule at 2.3 Å, where the data did not enable a straightforward structure solution. Data processing was performed using XDS [1] and scaling using XSCALE. The sulphur substructure was determined by SHELXD [2] and phases were obtained from SHELXE [2]. Both algorithms strongly depend on input parameters and default values did not lead to the correct phases. Therefore a systematic search of optimal values of several parameters was used to find a solution. This method helped to confirm sulphur substructure and to differentiate the handedness of the solutions. Moreover, a script for comfortable conversion of SHELX outputs to MTZ format was developed, using programmes included in the CCP4 package [3]. The previously unsolvable protein structure was successfully resolved with the described procedure. This work was supported by the Grant Agency of the Czech Technical University in Prague, (SGS13/219/OHK4/3T/14), the Czech Science Foundation (P302/11/0855), project BIOCEV CZ.1.05/1.1.00/02.0109 from the ERDF.

SYNTHESIS OF NEW 1223-TYPE LAYERED CUPRATE (Tl, V) (Sr, Ba)2Ca2Cu3O9 WITH TC(ρ=0) ABOVE 110 K

1993 ◽  
Vol 07 (11) ◽  
pp. 761-769 ◽  
Author(s):  
Z.Y. CHEN ◽  
Z.Z. SHENG ◽  
Y.F. LI ◽  
D.O. PEDERSON
Keyword(s):  
X Ray Diffraction ◽  
X Ray ◽  
Practical Applications ◽  
Layered Cuprates

A new series of 1223-type (Tl, V)-based layered cuprates (Tl, V)(Sr,Ba) 2 Ca 2 Cu 3 O 9 has been successfully synthesized and identified by powder X-ray diffraction. Partial substitutions of V for Tl and Ba for Sr promote the formation of (Tl, V)-based 1223-type compounds. Nominal samples ( Tl 1−x V x) ( Sr 2−y Ba y) Ca 2 Cu 3 O z with x=0.25–0.50 and y=0.25–1.50 are pure or nearly-pure 1223 phase and exhibit TC(ρ=0) in the range of 100–110 K. This new (Tl, V)-based high TC material may be of importance in practical applications.

Non-uniform distribution of dopant iron ions in TiO2 nanocrystals probed by X-ray diffraction, Raman scattering, photoluminescence and photocatalysis

2015 ◽  
Vol 3 (8) ◽  
pp. 1846-1853 ◽  
Author(s):  
S. Manu ◽  
M. Abdul Khadar
Keyword(s):  
Raman Scattering ◽  
Uniform Distribution ◽  
Semiconductor Nanocrystals ◽  
Iron Ions ◽  
X Ray Diffraction ◽  
Tio2 Nanocrystals ◽  
X Ray ◽  
Practical Applications ◽  
Mechanism Operative

The phenomenon of ‘self-purification’ is a real mechanism operative in nanocrystals and this should be taken into account while doping semiconductor nanocrystals with external impurities for practical applications.

Immobilization of hemoglobin on stable mesoporous multilamellar silica vesicles and their activity and stability

2005 ◽  
Vol 20 (10) ◽  
pp. 2682-2690 ◽  
Author(s):  
Yufang Zhu ◽  
Weihua Shen ◽  
Xiaoping Dong ◽  
Jianlin Shi
Keyword(s):  
Thermal Stability ◽  
Pore Size ◽  
X Ray Diffraction ◽  
X Ray ◽  
Practical Applications ◽  
Silica Material ◽  
Transmission Electron ◽  
Mesoporous Support ◽  
Adsorption Desorption ◽  
Thermal Stability Of

A stable mesoporous multilamellar silica vesicle (MSV) was developed with a gallery pore size of about 14.0 nm. A simulative enzyme, hemoglobin (Hb), was immobilized on this newly developed MSV and a conventional mesoporous silica material SBA-15. The structures and the immobilization of Hb on the mesoporous supports were characterized with x-ray diffraction, transmission electron microscopy, N2 adsorption-desorption isotherms, Fourier transform infrared, ultraviolet-visible spectroscopy, and so forth. MSV is a promising support for immobilizing Hb due to its large pore size and high Hb immobilization capacity (up to 522 mg/g) compared to SBA-15 (236 mg/g). Less than 5% Hb was leached from Hb/MSV at pH 6.0. The activity study indicated that the immobilized Hb retained most peroxidase activity compared to free Hb. Thermal stability of the immobilized Hb was improved by the proctetive environment of MSV and SBA-15. Such an Hb-mesoporous support with high Hb immobilization capacity, high activity, and enhanced thermal stability will be attractive for practical applications.

Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound

2021 ◽  
Vol 77 (2) ◽  
Author(s):  
Dorota A. Kowalska ◽  
Vasyl Kinzhybalo ◽  
Yuriy I. Slyvka ◽  
Marek Wołcyrz
Keyword(s):  
Coordination Compound ◽  
Local Structure ◽  
Diffuse Scattering ◽  
Weak Interactions ◽  
The Novel ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
First Time ◽  
Layer Disorder

The novel π-coordination compound [CuI(m-dmphast)NO3], where m-dmphast = 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole, is characterized using single-crystal X-ray diffraction and crystallizes in a noncentrosymmetric space group. Additionally, for the first time in this group of materials, the streaks of X-ray diffuse scattering in the reciprocal space sections were observed and described. This gave the possibility for a deeper insight into the local structure of the title compound. The conjecture about the origin of diffuse scattering was derived from average structure solution. It was then confirmed using the local structure modelling. The extended [Cu(m-dmphast)NO3]∞ chains, connected by weak interactions, produce layers which can exist in two enantiomeric forms, one of which predominates.

A New X-Ray Diffraction Method for Quantitative Multicomponent Analysis

1973 ◽  
Vol 17 ◽  
pp. 106-115 ◽  
Author(s):  
Frank H. Chung
Keyword(s):  
Calibration Curve ◽  
Fundamental Matrix ◽  
Diffraction Method ◽  
X Ray Diffraction ◽  
Absorption Effect ◽  
Multicomponent Analysis ◽  
X Ray ◽  
Practical Applications ◽  
The Matrix

AbstractA unified matrix-flushing theory and its practical applications for quantitative multicomponent analysis by X-ray diffraction are presented.In this method, a fundamental “matrix-flushing” concept is introduced; the calibration curve procedure is shunted; the matrix (absorption) effect is totally eliminated; all components, crystalline or amorphous, can be determined.

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