Structure is not able to solve

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PLATON
Posts: 3
Joined: 17 Sep 2015, 10:10

Structure is not able to solve

Post by PLATON » 15 May 2017, 05:56

Dear all

I have collected a data with Rint and Rsigma are around 15 and 2% respectively but the structure is not able to solve reasonably. The unit cell seems to be very large, say 66.93 Cubic, space group is Fd-3c. During structure solution, it comes with a meaning less atomic positions and connectivity. From the user, the structure would be a Ru centered complex. Any help would be appreciated...

dwpaley
Sealed Tube
Posts: 10
Joined: 15 Jan 2015, 03:15

Re: Structure is not able to solve

Post by dwpaley » 27 Jun 2017, 03:45

If the data are atomic resolution, Superflip can be nice for large structures. I think your structure should have ~80 independent non-H atoms, so it's big but not extraordinary. I would suggest downloading Superflip, EDMA and Flipsmall from here: http://superflip.fzu.cz/ to get started; I think Superflip is also integrated with Olex2 somehow but I've never gotten it to work. Or feel free to send me a PM.

wlewis
Rotating Anode With Optics
Posts: 190
Joined: 23 Apr 2009, 19:48
Location: University of Nottingham

Re: Structure is not able to solve

Post by wlewis » 30 Jun 2017, 12:23

dwpaley wrote:
27 Jun 2017, 03:45
If the data are atomic resolution, Superflip can be nice for large structures. I think your structure should have ~80 independent non-H atoms, so it's big but not extraordinary. I would suggest downloading Superflip, EDMA and Flipsmall from here: http://superflip.fzu.cz/ to get started; I think Superflip is also integrated with Olex2 somehow but I've never gotten it to work. Or feel free to send me a PM.
To use SuperFlip and EDMA with OLEX2, simply drop the executables into the OLEX2 program directory.

dwpaley
Sealed Tube
Posts: 10
Joined: 15 Jan 2015, 03:15

Re: Structure is not able to solve

Post by dwpaley » 11 Jul 2017, 02:01

Thank you! EDMA was missing. Everything is perfect now and I see Olex has some nice options like (paraphrasing...) "try again until success".

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