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1002zjp木虫 (职业作家)
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上传cif的时候出现这个问题了，是怎么回事呢，有没有高人帮忙解答一下啊。
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Checking for embedded fcf data in CIF ... Found embedded fcf data in CIF. Extracting fcf data from uploaded CIF, please wait . . . . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL - CRYSTAL STRUCTURE REFINEMENT - MULTI-CPU VERSION + + Copyright(C) George M. Sheldrick 1993-2018 Version 2018/1 + + infile_sx started at 09:44:25 on 20-May-2018 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Command line parameters: infile_sx -a50000 -b3000 -c624 -g0 -m0 -t24 -a sets the approximate maximum number of atoms including hydrogens. -b sets the maximum number of full-matrix parameters (not used by CGLS). For example -b9000 allows refinement of 1000 anisotropic atoms or 3000 with BLOC 1. For a 32-bit version, -b times the square root of the number of threads should not exceed about 65500. -c sets the reflection buffer size. This depends on the CPU cache size but will rarely need changing. -g sets the number of reflection groups used for calculating R_complete, This must be greater than 1 but not greater than the total number of reflections for refinement. -m sets the current reflection group number. This may not be less than 1 nor greater than the number set by -g. These command line flags override other ways of defining free-R reflections. The -m value is also used as a seed for the WIGL pseudo-random shifts. -t sets the number of threads, otherwise it is set to the apparent number of CPUs. For optimal performance on hyperthreading systems, -t should be set to a little more than half the number of CPUs; e.g. -t4 or -t5 for an Intel i7 processor. Running 24 threads on 24 processors Read instructions and data ** WRONG NUMBER OF ATOM NAMES ** Please cite: G.M. Sheldrick (2015) "Crystal structure refinement with SHELXL", Acta Cryst., C71, 3-8 (Open Access) if SHELXL proves useful. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + infile_sx finished at 09:44:25 Total elapsed time: 0.00 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Substituted SHELXL Instruction:L.S. 1 Inserted SHELXL Instruction:BLOC ** PROBLEM to Recreate FCF for this ENTRY (Native SHELXL20xy job Needed) ** Entry # 1 - 4A, 3B, 10C, 41G-Alerts, BP C-C = 0.0048 :: CheckCIF out on :infile.chk :: CheckVRF out on :infile.vrf . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . |
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