Obtaining and installing CRYSFIRE Obtaining and Installing the CRYSFIRE Indexing Software (free for academic usage) NOTE: A graphical program for MS-Windows that links into CRYSFIRE to help check trial cells and determine spacegroups is the Chekcell software - part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu. Tutorials: http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell Download: [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror] Bleeding Edge beta test versions of Chekcell can be obtained via the "bleeding_edge_beta_versions" subdirectory in the above download area.

Note: The following is just a single example of using CRYSFIRE. There are other methods of interacting with the program and doing the following. The assumption is that you have got your peaks / observations into a Crysfire CDT file (via some of the other tutorials). This run through will use the peak list file obtained in the Lithium Titanate Fundamental Parameters Peak Profiling Tutorial. (I.E. Grey, L. M. D. Cranswick, C. Li, L. A. Bursill, and J. L. Peng, "New Phases Formed in the Li-Ti-O System under Reducing Conditions", Journal of Solid State Chemistry, 138, 74-86 (1998)) The strategy here is INdex using all the available programs by using the IN command. By using all the programs, we will then obtain a good idea at the range of possible solutions the data will support. Hopefully one or two of those solutions will appear superior compared to the great mass of other trial cells. The following assumes you have already created a Crysfire CDT file. Example tutorials for importing data into Crysfire are: Inputting a list of peaks / observations into Crysfire Importing an XFIT Peak Listing into Crysfire and creating a CDT file (Winfit, Philips and Bruker files can also be imported into Crysfire) A comment from Robin Shirley about filenames and descriptive text From: Robin Shirley [R.Shirley@surrey.ac.uk] Organization: Psychology Dept, Surrey Univ. U.K. To: Lachlan Cranswick [l.m.d.cranswick@dl.ac.uk] Date: Mon, 22 Jul 2002 18:43:55 GMT Incidentally, in this context, could you please emphasise in your tutorials the importance of spending the few seconds that it takes to give each new dataset a well-chosen name and some helpful brief descriptive text in its description field, seeing that whatever is used there will remain the default throughout the rest of the analysis? Careful dataset naming really is important for keeping track of progress in any serious study that can involve several dataset variants, and such distinctive names have been assumed throughout Crysfire as the basis of its data organisation. Users shouldn't rely just on having kept each problem separate within its own data directory (folder). While that's important, it's *not* sufficient, because (a) doing that only identifies the directory, not the files within it, and (b) as the study progresses, it's likely that several datasets and dataset variants will be required, for example after recalibration, applying estimated Z2theta or specimen-displacement corrections, rescaling, etc. These will all need to be kept in the same directory so that, for example, their trial cells can easily be loaded and examined (LC, M1, etc), but if they aren't given different names (and preferably also different description fields - see below) then complete confusion will quickly result. Since the description field gets appended to every summary-file solution line, an important opportunity is lost if its contents can't act as an aide memoire of the characteristics of the particular dataset or dataset variant that was used for that trial solution. This becomes particularly relevant when datasets are merged and/or rescaling/unscaling is used, as was discussed above and as is increasingly likely to happen in response to the new volume estimates and rescaling prompts in CF2002. I'm already regretting that I short-sightedly left it far too easy in WF2crys and XF2crys for users to default to an undistinctive and meaningless dataset name like Crys.cdt (I've noticed that you are yourself a frequent offender in this regard!), and I may well look at ways to prevent this in the next revisions of those programs. As things stand, it's too easy for a moment's impatience on the part of the user at this basic choice point to handicap all subsequent work on that sample with a basically null name (and description) - I really should have had the foresight to protect users from this pitfall. (A bit of a rant, perhaps, but I do think the point needs making.) With best wishes Robin

As can be seen from the following screen image, the following monoclinic cell is quite popular near the top of the FOM (Figure of Merit): 14.0875 2.9476 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.0876 2.9475 4.8992 90.000 92.212 90.000 14.1047 2.9511 4.9051 90.000 92.210 90.000 14.0890 2.9474 4.8988 90.000 92.209 90.000 14.0879 2.9469 4.8988 90.000 92.213 90.000 14.1050 2.9508 4.9054 90.000 92.216 90.000 14.1050 2.9508 4.9054 90.000 92.216 90.000 Thus by getting an overall view of what all the indexing programs are outputting, you can get a better idea of the possible solutions, and possibly focus in on some worth pursuing with Le Bail fitting or with Chekcell graphical indexing helper tool. A new option in Crysfire 2002 is to try and evaluate solutions is MMAP. The following gives an idea of how to make use of it.