| 1 | Mar 21, 2011 12:40 PM | PLATON CALC ALL |
| 2 | Mar 18, 2011 6:35 PM | A test SHELXL run might be useful |
| 3 | Mar 17, 2011 8:13 PM | YES, a complete PLATON listing included would be great, and eliminate the need for me to run it. Is there a way to automatically run the SHELX refinement, and do a comparison of the results, input cif vs. generated cif? |
| 4 | Mar 17, 2011 4:07 PM | PLATON CALC ALL; LS from SHELXL or Crystals (if refined in Crystals); CIF VALID output |
| 5 | Mar 16, 2011 5:08 PM | results of a test SHELXL refinement |
| 6 | Mar 16, 2011 12:53 PM | Cf. previous question. |
| 7 | Mar 16, 2011 3:55 AM | It would be useful to have the INS and HKL files for the submitted structures. Both are easily generated, one by copying and pasting, the other with PLATON |
| 8 | Mar 15, 2011 2:45 PM | results of a test SHELX refinement |
| 9 | Mar 15, 2011 9:36 AM | A test SHELXL refinement would be useful. I have to start up an old computer to use SHELXL and only do that when I really want to test something. |
| 10 | Mar 15, 2011 8:58 AM | Sometimes the results of a SHELXL refinement would be useful |
| 11 | Mar 15, 2011 5:49 AM | The results of a shelxl refinement sounds very useful especially when travelling with a netbook |
| 12 | Mar 15, 2011 3:47 AM | .hkl file. This will save us time to have downloaded .fcf and the convert it to .hkl via PLATON |
| 13 | Mar 15, 2011 1:45 AM | Platon "calc all" should be done in co-editor's site to reduce downloading task. There are many files to be downloaded, that are some times confusing or duplicated. "Download all available files" option may be helpful. |
| 14 | Mar 15, 2011 1:40 AM | results of test SHELX refinement |
| 15 | Mar 15, 2011 12:50 AM | A "PLATON CALC ALL" file may be helpful. |
| 16 | Mar 14, 2011 11:32 PM | Shelxl refinement IF the input file is not included in the submission: the last .RES file is ESSENTIAL to sort out retraints.constraints and data "omissions". |
| 17 | Mar 14, 2011 8:12 PM | SHELX files and a test SHELXL refinement |
| 18 | Mar 14, 2011 7:38 PM | test refinement (shifts etc) |
| 19 | Mar 14, 2011 7:03 PM | A test SHELXL refinement would be useful. |
| 20 | Mar 14, 2011 7:01 PM | SHELXTL LST file would be useful |
| 21 | Mar 14, 2011 4:59 PM | SHELX files would occasionally be useful, especially if structure was twinned. It would save time trying to reproduce reported refinement |
| 22 | Mar 14, 2011 4:38 PM | A list of papers published by the main author in IUCr journals for the last 5 years, using a multi-criteria request, for ex. name, e-mail and affiliation. This would be useful for submissions from China, for which the search on name is not very sensible, because homonymy is very common. |
| 23 | Mar 14, 2011 4:02 PM | platon calc all |
| 24 | Mar 14, 2011 3:58 PM | Not automatically generated, but if an author has used SHELXL then the submission system should require their res file, rather than it being optional as it is now. |
| 25 | Mar 14, 2011 3:48 PM | Results of refinement using submitted data. |
| 26 | Mar 14, 2011 3:25 PM | The two suggested ones. |
| 27 | Mar 14, 2011 2:59 PM | PLATON CALC ALL |
| 28 | Mar 14, 2011 2:38 PM | raw hkl file before applying symmetry merging |
| 29 | Mar 14, 2011 2:35 PM | SHELXL run |
| 30 | Mar 14, 2011 2:27 PM | Platon calc - particularly rings, planes and hydrogen bonds
results of shelx refinement
packing diagram from Mercury with labelled axes |
| 31 | Mar 14, 2011 2:25 PM | Actually, the ones mentioned are my two "standard" runs I make on my own. However, I am not sure it is worth having them automativally available. |
| 32 | Mar 14, 2011 2:17 PM | I think we must have the automatically genarated .hkl file and also platon calc all if possible. |
| 33 | Mar 14, 2011 2:14 PM | SHELXL refinement would be great. Since authors sometimes changes parameters manually, this might be case with parameters such as Fourier peaks as well. |
| 34 | Mar 14, 2011 2:07 PM | the results of a test SHELXL refinement run using the submitted data |
| 35 | Mar 14, 2011 1:59 PM | a test SHELXL refinement. Sometimes it would be interesting to have the raw data before merging. |
| 36 | Mar 14, 2011 1:53 PM | see above - and some kind of output/comment from SHELXL could also be quite helpful. |
| 37 | Mar 14, 2011 1:46 PM | A *.lst-file form the SHELXL refinement woub be very usefull. But even more usefull would be the real SHELXL input file from the final refinement from the authors! |
| 38 | Mar 14, 2011 1:42 PM | Results of test SHELX run based on submitted data. |