[Cod-bugs] A certain CIF is crashing the new version of Mercury

[Andrius Merkys]

Dear Timothy,

the CIF of COD entry 1545320 is syntactically correct according to the CIF 1.1 syntax. As Mercury is a closed-source program, I can not investigate the exact cause of the problem with it. Nevertheless, I have checked the CIF with cif_linguist (https://github.com/COMCIFS/cif_api), CIF developer's implementation of the CIF parser, to find out that cif_linguist requires CIF value 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' be quoted (I have submitted a bug report, https://github.com/COMCIFS/cif_api/issues/22). The same reason may be with Mercury. You may try to remove the CIF line with _refine_ls_extinction_expression data item and try again to test it.

Best wishes,
Andrius


On 04/03/2018 04:07 PM, Timothy D Siegler wrote:
> To whom it may concern:
>
> I just downloaded the new version of Mercury. In the new version, CIF #1545320 will not load.I tried using both my old copy and a newly downloaded copy of this CIF file, but both crash my program. 
>
> Other CIF files I have tried from the database load perfectly well. 
>
> Thanks!
>
> Tim
>
> -- 
> *Timothy D Siegler *| NDSEG Fellow, Korgel Group
> The University of Texas at Austin | McKetta Department of Chemical Engineering | Cockrell School of Engineering
> 100 E. 24th St. Austin, TX 78712 | NHB 6.352 | 512-471-7043 | tsiegler at utexas.edu <mailto:tsiegler at utexas.edu>  
>
>
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-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325
LT-10257 Vilnius, Lithuania

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