use single crystal hkl as a raw powder pattern for structure solution

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khlow
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use single crystal hkl as a raw powder pattern for structure solution

Post by khlow » 25 Aug 2017, 09:11

Hello all,

Sometimes I encounter this situation:
Having a crystal with known molecular structure (or known fragment of structure) and the single crystal diffraction data were collected but the quality was not good enough for structure solution by shelxt (e.g. no or very weak signal below 1.5 Ang), then nothing can do.

Is it possible to use this data (e.g. hkl4) to find a solution and refinement as in the powder method?

I used DASH (long time ago) reading .raw to do simulated annealing (input is a molecular structure which prepared by a optimized 3D model) to get a initial crystal structure model for Retrieval refinement (GSAS EXPGUI), but can I do "simulated annealing" with a hkl data?

Thanks for your comments in advance

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johnewarren
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Re: use single crystal hkl as a raw powder pattern for structure solution

Post by johnewarren » 25 Aug 2017, 11:38

Slightly off topic - rather than using "powder methods" have you looked at alternative single crystal structure solution options such as superflip?

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wlewis
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Re: use single crystal hkl as a raw powder pattern for structure solution

Post by wlewis » 01 Sep 2017, 12:51

FOX can do simulated annealing on single crystal data (I think).

khlow
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Re: use single crystal hkl as a raw powder pattern for structure solution

Post by khlow » 12 Sep 2017, 07:31

Thank you johnewarren and wlewis, superflip (in Crystals) was failed to give a solution, and I will have a try on FOX.

All the best
Kam

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johnewarren
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Re: use single crystal hkl as a raw powder pattern for structure solution

Post by johnewarren » 19 Sep 2017, 08:12

I meant superflip - standalone or via Olex2 or the approach used in Platon not specifically in the Crystals package.

I'm glad you found a solution with fox as that is also good.

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