Hi Steve, You could cite this book:
Müller, P., Herbst-Irmer, R., Spek, A.L., Schneider, T.R., and Sawaya M.R. (2007) Crystal Structure Refinement: A Crystallographer's Guide to SHELXL. IUCr Texts on Crystallography. J Am Chem Soc. 129, 451–451. It also lists the expected bond length for a single bond between two oxygens as 1.48 Ang in Table 12.5. Kind regards, Jessica On Mon, Nov 28, 2022 at 12:04 PM [email protected] < [email protected]> wrote: > Dear BB, > > Thank you for all the helpful responses. To give a bit more context to my > question, I have a 1.2 A structure with a diatomic ligand bound to a metal > at the active site, which we believe is an oxygen species. The bond length > is 1.22 A and I made a comment in the discussion that this was unlikely to > be a peroxide species as the bond length was shorter than the 1.48 A > typically observed. The referee has questioned the validity of the 1.48 A, > which led to my original question. > > Best wishes, > Steve > > PS I have tried Raman spectroscopy with no definitive result. > > Dr Stephen Carr > Research Complex at Harwell (RCaH) > Rutherford Appleton Laboratory > Harwell Oxford > Didcot > Oxon OX11 0FA > United Kingdom > Email [email protected] > tel 01235 567717 > ------------------------------ > *From:* Paul Emsley <[email protected]> > *Sent:* 28 November 2022 19:20 > *To:* Carr, Stephen (MRC,RAL,RCAH) <[email protected]> > *Subject:* Re: [ccp4bb] Question about CCP4 monomer dictionaries > > > > On 28/11/2022 17:29, [email protected] wrote: > > Dear CCPBB, > > I have a question regarding the origin of the monomer libraries in CCP4. > I ask because I have quoted the bond length listed in the monomer library > describing peroxide in a manuscript and a referee has asked for a reference > since they seem to disagree with the quoted value of ~1.48 A. My > understanding is that parameters describing bond length, angles etc are > derived from structures in the CSD is this the case? Is there an > appropriate reference out there somewhere? > > > When you say "peroxide," I presume that you mean H2O2. The entry for > that in the monomer library is PEO. The bond length between the oxygen > atoms in PEO is 1.461A. Perhaps your referee is thinking of the > > peroxide ion, which indeed would have a different bond length (1.15). > > Both PEO and PER would, to my mind, be susceptible to radiation damage, > > so one wonders what is actually in the crystal. To address question, one > > would make an "Fearly-Flate" map. > > > One can (in principle) dig into the Acedrg table of bond lengths to > examine how many > > examples, of this sort of chemistry exist (I did it a few years ago), but > I don't recall > > now how to do it for this example. > > > Regards, > > Paul. > > > > This email and any attachments may contain confidential, copyrightand or > privileged material, and are for the use of the intended addressee only. If > you are not the intended addressee or an authorized recipient of the > addressee, please notify us of receipt by returning the e-mail and do not > use, copy, retain, distribute or disclose the information in or attached to > this email. > > > > Any views or opinions presented are solely those of the author and do not > necessarily represent those of the Research Complex at Harwell. > > > > There is no guarantee that this email or any attachments are free from > viruses and we cannot accept liability for any damage which you may sustain > as a result of software viruses which may be transmitted in or with the > message. > > > > We use an electronic filing system. Please send electronic versions of > documents, unless paper is specifically requested. > > > > This email may have a protective marking, for an explanation, please see: > > > http://www.mrc.ac.uk/About/informationandstandards/documentmarking/index.htm > . > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
