Mercury X-ray Software Download

[Finnis Springer]

Theorganic" crystallographic data base. Features everthing with at least one C-H fragment. The CSD is provided by the Cambridge Structural Data Centre. Purdue students, staff and faculty can access WebCSD at (campus computers only), or they can install the full unlimited version of the CSD, available for all common operating systems. The data base includes a copy of Mercury with all features fully enabled. Please contact the crystallographer for access to the full licensed version of the CSD and Mercury and for installation and setup instructions.

The ICSD contains information on inorganic crystal structures including pure elements, minerals, ceramics, inorganic salts, metals, and intermetallic compounds, including their atomic coordinates. It is updated semiannually, each time adding approximately 3000 new records. As of 2020, the database contains > 210,000 entries. The database is available for Purdue users at -karlsruhe.de/search/basic.xhtml (campus computers only).

The PDF is published by the International Centre for Diffraction Data ICDD ( ). It is the most extensive and comprehensive collection of powder and single crystal diffraction data with over a million entries from all fields of structural science with databases available for organics and organometallics, pharmaceuticals, exipients, polymers, metals and alloys, ceramics, minerals and related materials. It is updated annually. A copy is available for Purdue users on the control computer of the Panalytical Empyrean X-ray diffractometer in Wetherill 101. Please contact Dr. Zeller for access to the instrument and computer (no instrument training is required to access the database).

The International Tables of Crystallography are the definitive resource and reference for all work in crystallography. The series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials. Emphasis is given to symmetry, diffraction methods and techniques of crystal structure determination, and the physical and chemical properties of crystals. Each volume also contains discussions of theory, practical explanations and examples. The tables can be accessed via (campus computers only).

Mercury is provided by the Cambridge Structural Data Centre and is available for all types of operating systems. A free version is available from their web page, at -community/freemercury/. Purdue students and faculty can install the full unlimited version of Mercury, available with the Cambridge Structural Database, CSD. Mercury is the most user friendly of the standard XRD graphics programs, but some adjustments to the default settings are recommended if you want to create high quality high resolution images. Step-by-step instructions for setting up CCDC's Mercury to create high quality Ortep-like figures for publications and presentations can be found here. One major drawback of Mercury is its inability to display disorder well, and labelling of atoms is cumbersome. Please contact the crystallographer for access to the fully licensed version of Mercury and for installation and setup instructions.

THE crystal structure refinement program. It replaces the now deprecated XL-97 and earlier versions of Shelxl. A copy of Shelxl2018 can be obtained from the author, George Sheldrick, at -goettingen.de/. Registration is required.

The Shelxtl Package

This program is proprietary software of Bruker AXS and requires a license. It may be used by students and faculty who are registered users of the Purdue X-ray facility. The program XPREP, part of the package, is commonly used to check a dataset for symmetry, assign a space group and set up files for use with solution programs such as XS, XM or XT. The files created by the package (*.ins and *.res files) are the starting models in a crystal structure refinement process using Shelxl-2018.

SHELXLE

A graphical interface for use with Shelxl2018 that is fully compatible with all commands and procedures of Shelxl-2018. In the view of the Purdue crystallographer the by far best and most versatile graphical interface for Shelxl, featuring difference electron density maps, interactive symmetry tools, automatic backups, and many other features that make advanced crystal structure refinement easy and efficient. It is available from the author at Registratration is encouraged, but not required. Shelxle is available for all major operating systems. It it is subject to continuous improvements and should be updated on a regular basis.

An alternative graphical interface predating SHELXLE, with similar features. It is available at , registration is required. OlexSys Crystallography applications and modules are available for all major operating systems. It has a large number of "added features" that can substantially streamline the refinement of a crystal structure, especially in the hands of a novice user. It does however not follow the coding of Shelxl as strictly as Shelxle which can be problematic when trying to explain what happens "under the hood" for a complicated structure refinement, and it is not 100% compliant with PLATON and Checkcif requirements.

An alternative to Shelxl-2018, with its own graphical interface. It is available at Having its own least squares and refinement algorithm makes it distinct from Shelxl-2018, with advantages and drawbacks. The most serious drawback is that most checking programs are written for Shelxl, and files created by CRYSTALS are sometimes not compatible with IUCr checkcif procedures.

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Background and objective: Toenail metal concentrations can be used as an effective biomarker for exposure to environmental toxicants. Typically toenail clippings are measured ex vivo using inductively coupled plasma mass spectrometry (ICP-MS). X-ray fluorescence (XRF) toenail metal measurements done on intact toenails in vivo could be used as an alternative to alleviate some of the disadvantages of ICP-MS. In this study, we assessed the ability to use XRF to measure toenail metal concentrations in real-time without having to clip the toenails (i.e., in vivo) in two occupational settings for exposure assessment of manganese and mercury.

Materials and methods: The portable XRF method used a 3-min in vivo measurement of toenails prior to clipping and was assessed against ICP-MS measurement of toenail clippings taken immediately after the XRF measurement and work history for a group of welders (n = 16) assessed for manganese exposure and nail salon workers (n = 10) assessed for mercury exposure.

Results and conclusions: We identified that in vivo XRF metal measurements were able to discern exposure to manganese in welders and mercury in nail salon workers. We identified significant positive correlations between ICP-MS of clippings and in vivo XRF measures of both toenail manganese (R = 0.59, p = 0.02) and mercury (R = 0.74, p Although we endeavor to make our web sites work with a wide variety of browsers, we can only support browsers that provide sufficiently modern support for web standards. Thus, this site requires the use of reasonably up-to-date versions of Google Chrome, FireFox, Internet Explorer (IE 9 or greater), or Safari (5 or greater). If you are experiencing trouble with the web site, please try one of these alternative browsers. If you need further assistance, you may write to he...@aps.org.

A study has been made of the production of soft x-rays (4 to 9A) by mercury ions having energies up to 2.38 million electron volts. The ions were accelerated by the method of Sloan and Lawrence. It has been shown conclusively that the x-rays are actually produced by the ions and not by electrons. Through absorption measurements in aluminum and in air the wave-length of the radiation has been determined for the following targets: aluminum, sulfur, bromine, molybdenum, silver, tin and lead. No radiation could be detected from lithium, boron, carbon, oxygen, sodium, nickel or copper. The wave-lengths were characteristic of the target in the case of aluminum, sulfur, bromine, lead and probably molybdenum. The radiations from tin and silver were not characteristic either of the target or of mercury. The variation in x-ray intensity as a function of the energy of the ions has been studied for targets of lead, bromine, molybdenum, silver and aluminum. The x-ray intensity is found to increase very rapidly with the energy of the ions. No radiation could be detected from bromine, molybdenum, or aluminum when the ions had energies less than 700 kv, nor from lead or silver when the ions had energies less than 400 kv. It is found that at least one in every 2000 mercury ions produces an x-ray quantum when silver is bombarded. The ions in this case had 2.38 million electron volts and produced 2600 volt quanta. A theory is proposed to explain the excitation of x-rays by positive ions, wherein it is assumed that the ion and the target atom temporarily form a quasi-molecule. Loss of some of the inner electrons by one of the atoms as the molecule breaks up necessitates refilling of the empty levels and consequent radiation. Support for this theory is afforded by the agreement between the calculated and the experimental values for the minimum energy necessary for excitation.

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