CDS News - CrystalWeb   [updated 18 Apr 2013]

See details below:

Item added 18/04/13

Withdrawal of CrystalWeb

The CrystMet database is currently not available to us. This is because our previous licence covering networked provision has expired, and new arrangements are not as yet in place.

For technical reasons it is difficult to modify CrystalWeb for use without CrystMet. We have, therefore, withdrawn CrystalWeb for the moment.

It is recommended that you switch to CrystalWorks. A version of this is available with the CrystMet component excluded.

Item added 05/11/12

The ICSD 2012/2 data update has been added (v23.1)

This data is also available immediately for users of CrystalWorks

Item added 07/09/12

The Aug12 CSD data update has been added (v23.0)

This smashes the One Million Entry milestone in CrystalWeb and CrystalWorks!

There are also improvements to the results screen and fixing of the CrystMet coordinate display box.

Item added 27/06/12

The latest CrystMet data update 4.8.0 has been added (v22.70)

This brings the total number of entries from all databases to 993,552

Item added 06/06/12

The May12 CSD data update has been added (v22.60)

This brings the total number of entries from all databases to 985,452

Item added 02/05/12

The 2012/1 ICSD data update has been added (v22.50)

This brings the total number of entries from all databases to 970,480

Item added 05/03/12

The Feb12 CSD data update has been added (v22.40)

This brings the total number of entries from all databases to 962,617

Item added 20/02/12

CrystalWeb and CrystalWorks now restored

A replacement disk has been installed and the CrystalWeb server database rebuilt from scratch. Please report any unexpected behaviour.

Sorry for all the inconvenience

Item added 19/02/12

CrystalWeb and CrystalWorks searching is not mended

Recovery work will continue tomorrow

Item added 13/02/12

CrystalWeb search broken because of Oracle server problems

CrystalWeb searching currently gives spurious zero Hits Lists. This is unlikely to be fixed before the weekend of the 18th February.

Please follow the latest news on the CDS homepage and on Twitter.

Apologies for this major disruption

Item added 04/01/12

CrystalWeb V22.31 fixes a bug in InChI alignment in the hits list

Also the obsolete "Xtal-3D structure display" button has been removed. Use JMol instead.

Please inform us of any problems you may encounter

Item added 25/11/11

The ICSD 2011-2 data update has been added (v22.3)

This brings the total number of entries from all databases to 946,375

Please inform us of any problems you may encounter

Item added 20/10/11

The November CSD data update has been added (v22.2)

This brings the total number of entries from all databases to 944,312

Please inform us of any problems you may encounter

Item added 22/08/11

The August CSD data update has been added (v22.1)

This brings the total number of entries from all databases to 935,223

Item added 28/06/11

There is an ICSD data update (v22.0)

This brings the total number of entries from all databases to 919,389

If there is a problem with the Oracle server, the hit list should now clearly state '!!! There was an i/o error in your search. Check News for scheduled downtime or email cdsbb@stfc.ac.uk'

Item added 24/05/11

There is a Cambridge data update (v21.2)

This brings the total number of entries from all databases to 914,741

Item added 27/01/11

CrystalWeb V21.0 has new CSD data

The new Cambridge Release is now available within CrystalWeb. CrystalWeb V21.0 has new CSD 2011 data. This brings the total number of entries from all databases to 884,489.

There is a new InChI search form

There is also a new InChI search form which allows searching of all or part of an InChIKey. This attempts to match all entries held in CrystalWeb collection that have structural coordinates i.e. CSD, ICSD and CrystMet.

More information about the IUPAC International Chemical Identifier (InChI^TM) is available. Click on the "Links..." menu bar at the head of this Newsfile for fuller information.

Item added 16/12/10

There is a CrystMet data update

CrystalWeb (V20.1) is available and contains data from CrystMet update 4.5.0 There are 12,645 extra entries compared to release 4.1.0 (May 2009)

Please inform us of any problems you may encounter

Item added 10/11/10

There is an ICSD data update

CrystalWeb (V20.0) is available and contains the 2010/2 ICSD data update

There is enhance OpenURL support

There are now full OpenURL links to references in the main hit pages so that your local library should be searched automatically for references when your computer is located on your University network. Please see

more OpenURL information

In addition, for advanced users, we have embedded (COinS) metadata in the hits page so that plugins such as "OpenUrl Referrer" can detect them.

Please inform us of any problems you may encounter

Item added 06/09/10

There is a CSD data update

CrystalWeb (V19.7) is now available and contains the Aug2010 CSD data update on the upgraded Oracle server.

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Item added 21/09/09

The latest CrystalWeb (v19.1) is available and contains the Sep2009 CSD update.

Please check the CSD news for details of what has been included in this update.

This CrystalWeb has been designated version 19.1 and future releases will follow a naming standard. A major release will contain significant new features in the program e.g. 19.0, 20.0 (ending in '.0') while a minor release will contain data updates and/or minor bug fixes e.g. 19.1, 20.2

This news file will detail what is contained in each new release.

Item added 03/09/09

The hits page now has an option for searching ChemSpider

The CrystalWeb hits page now has a facility for searching the RSC ChemSpider site. ChemSpider is a free access service providing a structure centric community for chemists. We have introduced a facility to allow direct searching of the full ChemSpider collect for any of the molecules within a retrieved structure. This is done using InChI code technology.

Look out for the ChemSpider logo on the display hits page. On clicking this you get a tabulated choice of Chemspider search buttons with the formula as title.

Please give us feedback on whether this is useful and suggest anything else that can be done.

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Item added 09/06/08

A link to search the SpecInfo spectroscopy databases has been added to the CrystalWeb hitlist display. This button will automatically search nearly 700,000 NMR, IR and Mass Spectra for matches to one or more of the components in the crystal structure.

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Item added 13/08/07

A new coordination search form is now available. It searches the ICSD and CrystMet databases and allows searching on a specific atom type and coordination number.

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Item added 23/05/07

LitLink is no longer available for literature linking in CrystalWeb. This function is now handled using the CrossRef system, or directly with Digital Object Identifiers (DOIs) where they are available.

Item added 15/05/07

CrystalWeb now includes entries from the Southampton University Crystal Structure Report Archive of data.

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Item added 22/01/07

The criteria used to determine connectivity in the CrystalWeb display for ICSD and Crystmet entries have been modified slightly. This change affects certain of the heavier main group elements. In certain structures what appeared as isolated atoms will now be connected. Any connectivity criterion will be to some extent arbitrary. However, if you spot any structures which now clearly appear to be wrong please report to cdsbb@stfc.ac.uk.

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Item added 26/06/06

CrystalWeb formula searching now has the ICSD-WWW tick box option selected by default. Thus the formula search "Cu O" with element count 2 will retrieve:

  CuO, Cu2O, Cu4O3, etc
  
  rather than simply CuO.
  

We believe this new default corresponds to the expectation of most users who also use the ICSD-WWW system. Also see the Item added 04/05/2006 for some other recent developments for formula searching.

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Item added 04/05/06

A new wild card option for element type has been added for formula searching. This is of particular value when searching for inorganic substances. For instance the following search formula:

   *1 Cu O2   
   

in conjunction with element count 3 will retrieve Ba(CuO2), SrCuO2, CuAlO2, etc. Please note that searching is currently simply performed on the element fields within the formula string. Thus the search field "cu1 o1 h1" will retrieve Cu(O H)2. This differs from the behaviour within ICSD-WWW. We propose to address this issue at some point in the future.

It is now possible to switch to the ICSD-WWW syntax (a new tick box has been added) where for instance Fe is equivalent Fe* not Fe1.

In addition there is an experimental molecular fragment search (currently only available in formula search menu but not the comprehensive search menu). This allows including and/or excluding formula substrings (e.g. "S O4", "H2 O", etc).

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Item added 02/05/06

The procedure for calculating bond connectivity in the CrystalWeb structure display has been modified for ICSD and CrystMet entries. The connectivity criterion has been improved such that it gives a closer match to "chemical reality".

In some cases additional connections are created. In other cases "spurious" bonds (particularly metal-metal ones) will be removed. In many polymeric structures this gives, we believe, a much clearer representation of the overall structure. Structures from the Cambridge Structural Database are not affected by these changes - the connectivity supplied by Cambridge is retained.

We plan to add a feature whereby it is possible to display structures using the differing connectivity schemes, and welcome user feedback and suggestions for future improvements. We would like to remind users that it is possible to get additional useful functionality within the Jmol display package by clicking the right hand mouse button (or equivalent for Mac users). Additional features include atom and bond resizing, zoom, and distance and angle measurement.

Structure rotation is, of course, possible by moving the mouse with the left mouse button depressed. Additional manipulations are available when you use the shift key in conjunction with the left and right buttons.

Item added 24/03/06

More file format options have been added to the download page. The system now uses facilties provided by OpenBabel and includes most of the output options.

Item added 23/03/06

The mechanism for structure downloading with CrystalWeb has been improved. The default output file name now reflects the database, entry code and file type. Direct transfer of the download files for use by local applications should now be more straightforward.

It is also easier for us to add new output formats.

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Item added 01/02/05

There is now a link, for ICSD entries, going from the Hit Display Page in CrystalWeb to the Details Page in ICSD-WWW. This means it is now possible to use all ICSD-WWW functionality for these entries. Available facilities includes: file export, calculation of bonds and angles, powder pattern simulations, and structure display using xtal-3d.

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Item added 21/05/02

There is new web-based training material demonstrating use of CrystalWeb. The material requires the Flash Player to be installed on your web browser. The is a link to the full collection of movies. Click on the "Links..." menu bar at the head of this Newsfile for fuller information.

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Item added 25/04/02

CrystalWeb is a simple web based interface to all of the crystallographic data available from CDS. Currently this is some 460,000 structures from the Cambridge Structural Database, Inorganic Crystal Structure Database, Metals Data File and the Crystal Structure Identification File.

All of the originally envisaged functionality is now present. This includes bibliographic searching, cell parameter and reduced cell searching and basic formula searching. Display and manipulation of retrieved structures is handled using the Chime plugin. All references are "LitLink enabled", allowing single click access to electronic sources of the article.

CrystalWeb is accessible from all CDS webpage. Simply click on the Red Box at the left of the top pulldown menu.