Re: [Ifeffit] Space group type in Artemis

2017-03-11 Thread Robert Gordon

B11b in an alternate form of space group #9 (Cc or C1c1)
Atoms does take Bb as the space group, but that could be Bb11
(which does not produce an error message) with unique x-axis instead
of the unique z-axis in B11b.

My suggestion: When I use a crystal structure in Atoms,
I prefer to check the Inorganic Crystal Structure Database (ICSD)
for a standard form of the structure (and a list of distances for 
comparision).

That should net a structure in Cc format.

Useful reference for space groups:
http://img.chem.ucl.ac.uk/sgp/mainmenu.htm

regards,
-R.

On 3/11/2017 2:56 AM, Abhinav Prabhakar wrote:

Hello,

I have a question about the working of Artemis as a new user.

Artemis does not recognize the space group B11b. When importing a cif 
file of a crystal with this symmetry, it sends a prompt message that 
the space group symbol cannot be recognized. As a result, I changed it 
to P11b and it works. But would this change any crystal information 
(for eg. Degen, Reff values) significantly?


Thank you.

Regards,
Abhinav Prabhakar (Mr)



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[Ifeffit] Space group type in Artemis

2017-03-11 Thread Abhinav Prabhakar
Hello,

I have a question about the working of Artemis as a new user.

Artemis does not recognize the space group B11b. When importing a cif file
of a crystal with this symmetry, it sends a prompt message that the space
group symbol cannot be recognized. As a result, I changed it to P11b and it
works. But would this change any crystal information (for eg. Degen, Reff
values) significantly?

Thank you.

Regards,
Abhinav Prabhakar (Mr)
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