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qwer向前

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[求助] 新人第一次测单晶XRD，请问接下来用什么软件分析，求教程已有1人参与

请问各位大佬，我第一次测了单晶XRD，有数据，请问用什么软件看呢？怎么看呢？目前学校提供Mercury，DIFFRAC，diamond,olex2。新手啥也不知道，目前有cif,hkl,ins,p4p,res,sum这些文件。

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wangyikeco

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SHELX
https://shelx.uni-goettingen.de/
https://www.shelxle.org/shelx/eingabe.php

SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. These stand-alone executables require NO libraries, extra files or environment variables. They are compatible with all modern versions of Linux, Windows and MacOSX, and are free for academic use. For-profit users are expected to pay a licence fee that covers development and support for all users.

The programs may be called from a GUI such as shelXle, Olex2, Oscail or WinGX (SM solution and refinement) or hkl2map, XDSGUI, CCP4I2 and CCP4 online (MM phasing), or from a command line in a terminal window (for Windows, this is called Command Prompt and may be found in Accessories). Several of the programs output an instruction summary if called without a filename. SHELX-2019 contains the following programs:

SHELXT - New small molecule (SM) structure solution program.

SHELXS - Classical direct methods for SM structure solution.

SHELXL - SM and MM refinement, more or less compatible with SHELX76 and SHELXL-97.

PDB2INS - Preparation of .ins and optionally .hkl files for macromolecular refinement with SHELXL. For structures already deposited with the PDB, only the four character PDB code is required. In about 95% of cases where the PDB deposit includes reflection data, a SHELXL refinement may then be started without needing to change these files.

CIFTAB and ShredCIF - editing and processing SM CIF files from SHELXL.

SHELXC, SHELXD and SHELXE - MM phasing. SHELXD is also useful for SM direct methods.

AnoDe - preparation and analysis of MM anomalous density maps.