Help with C7-ring geometry!

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XPaddX
Posts: 1
Joined: 30 Aug 2017, 08:01

Help with C7-ring geometry!

Post by XPaddX » 30 Aug 2017, 08:43

Hey everybody!

I just registered to this forum a couple of minutes ago. So let me introduce myself. I'm a Ph.D-Student from Germany (Chemistry) and right know I'm trying to solve my final structure I got in my x-ray course.

I got a sandwich-complex with a dissordered cp-ring and aromatic heptane ring. What I have done so far: I named all residues, seperated and grouped the atoms, refinded all other atoms exept for the dissorder, created parts for the cp/cyclopentadienyl and started using several restrains and constrains.
I fixed the cp using RIGU, ISOR and SIMU (like we did in the practical course)
I used the same on the C7-ring + I tried SAME, FLAT, SADI to fit it to the right geometry but nothing is working.
SO finaly my question: How can I fit my C7-ring to right geometry (got a solution picture and all atoms should be in a plane) because everything I use is not really working!

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chuebsch
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Joined: 10 Nov 2009, 18:56
Location: Bayreuth

Re: Help with C7-ring geometry!

Post by chuebsch » 11 Sep 2017, 11:38

Hello PaddX,

may be you send me the res/hkl file by e-mail to chuebsch@moliso.de so it will be easier for me to see what the problem is.

all the best Christian

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