DOI: 10.17035/cardiff.29421074.v1
title: Raw data for Controlled Microcrystallization for In-situ Photocrystallography: Optimizing Crystal Size and Habit

description: This dataset contains the raw data for measurements performed for the manuscript: Controlled Microcrystallization for In-situ Photocrystallography: Optimizing Crystal Size and Habit, published in CrystEngComm in 2025 (DOI: 10.1039/D5CE00367A). All users of this data are strongly encouraged to read the associated manuscript, which is available open access to all readers, to understand the context in which these data have been collected. A detailed summary of the files provided is further provided herein, and within README.txt files included in the specific data subfolders.The dataset includes raw data files for the following experiments associated with this publication:Raw fourier transform infrared spectroscopy (FT-IR) data for all FT-IR experiments reported in the Supporting information of the manuscript. These data were collected to confirm the crystal form of sodium nitroprusside dihydrate (SNP.2H2O) produced from the different crystallization experiments performed as part of this extensive crystallization study. The FT-IR data are provided in TXT file format, and can be viewed/edited in a standard text editor, or imported into a spreadsheet or graphing software such as Microsoft Excel or Origin, for data visualisation. A README.txt file is included in the folder for the FT-IR data, which describes the data format.Raw powder X-ray diffraction (PXRD) data for all PXRD IR experiments reported in the Supporting information of the manuscript. These data were collected to confirm the crystal form of sodium nitroprusside dihydrate (SNP.2H2O) produced from the different crystallization experiments performed as part of this extensive crystallization study. The PXRD are provided in either XYE or TXT file format, both of which can be viewed/edited in a standard text editor, or imported into a spreadsheet or graphing software such as Microsoft Excel or Origin, for data visualisation. For any data collected on a BRUKER X-ray diffraction instrument, proprietary Bruker RAW files are also included for completeness, although these data are duplicated in an accessible TXT format for ease of access. A README.txt file is included in the folder for the PXRD data, which describes the data format.Photocrystallography data are provided in standard crystallographic information file (CIF) format for all of the single crystal X-ray data collections performed during the photocrystallographic study reported in the manuscript. These data were recorded on a set a different crystals of SNP.2H2O that had been illuminated using green LED light for a period of 1 h prior to the single-crystal X-ray diffraction data collection. Crystal morphology information (a crystal face list) is also provided for each of the crystals studied in P4P format, which can be read using a standard text editor. A README.txt file for the photocrystallographic data is provided in the folder, which describes the data format.Crystal face indexing data for needle and plate like crystal habits optimised as part of the crystallization study are also provided in both morphology.CIF and P4P format. The crystal face list for these two crystal habits can be accessed by opening the files in the standard text editor. The crystal habit can be visualised by opening the morphology.CIF file in a suitable software such as the CCDC’s Mercury software, a free version of which can be downloaded from the ccdc.cam.ac.uk.