Data for "Exploring Pyroelectricity, Thermal and Photochemical Switching in a Hybrid Organic-Inorganic Crystal by In-situ X-ray Diffraction"

<p>All data relate to Compound 1: (FA)[NaFe(CN)5(NO)].H2O.<br>For all data, key variables and their units are defined in the data file.<br></p><p>The following datasets are contained within this data packet:<br></p><p>1. Polarisation - Electric field (P-E) hysteresis data (Figure 2a of the Manuscript) are available in file: "1_PEhysteresis_data.csv".<br></p><p>2. Dielectric constant data as a function of frequency for a plate crystal (Figure 2b of the Manuscript) are provided in file "1_dielectric_vs_freq_plate.csv", and for a needle crystal (Figure S9, SI) are provided in file "1_dielectric_vs_freq_needle.csv".</p><p>3. Dielectric constant data as a function of temperature (Figure S10, SI) are provided in file "1_dielectric_vs_temp.csv".</p><p>4. Dielectric constant data as a function of irradiation with 505 nm LED light (Figure S35, SI) are provided in file "1_dielectric_vs_irradiation.csv".</p><p>5. Pyroelectric testing data (Figure 2c of the Manuscript and Figure S11, ESI) are provided in file "1_pyroelectric_testing.csv".</p><p>6. Second harmonic generation data as for a crystal probed with 1200nm light (Figure S12, SI) are provided in file "1_SHG@1200nm.csv" and an image of the SHG response is provided in file "1_SHG_ex1200nm_em602.tif".</p><p>7. Second and third harmonic generation data for a crystal probed with 1300nm light (Figure S13, SI) are provided in file "1_SHGTHG@1300nm.csv" and an image of the THG response is provided in file "1_THG_ex1300nm_em433.tif".</p><p>8. Control SHG data from a sample of human meniscus (Figure S14, SI) is also provided for reference in file "Meniscus_SHG@1200nm.csv" and image "Meniscus_SHG_ex1200nm_em602.tif".</p><p>9. Raw powder X-ray diffraction data for the two repeat cooling/heating cycles presented in Figure S19, SI, are provided in the following data files:<br>    - 1_cooling1_300_0K_powder.xye<br>    - 1_cooling1_250_0K_powder.xye<br>    - 1_cooling1_200_0K_powder.xye<br>    - 1_cooling1_180_0K_powder.xye<br>    - 1_cooling1_160_0K_powder.xye<br>    - 1_cooling1_140_0K_powder.xye<br>    - 1_cooling1_120_0K_powder.xye<br>    - 1_cooling1_100_0K_powder.xye<br>    - 1_heating1_120_0K_powder.xye<br>    - 1_heating1_140_0K_powder.xye<br>    - 1_heating1_160_0K_powder.xye<br>    - 1_heating1_180_0K_powder.xye<br>    - 1_heating1_200_0K_powder.xye<br>    - 1_heating1_250_0K_powder.xye<br>    - 1_heating1_300_0K_powder.xye    <br>    - 1_cooling2_300_0K_powder.xye<br>    - 1_cooling2_250_0K_powder.xye<br>    - 1_cooling2_200_0K_powder.xye<br>    - 1_cooling2_180_0K_powder.xye<br>    - 1_cooling2_160_0K_powder.xye<br>    - 1_cooling2_140_0K_powder.xye<br>    - 1_cooling2_120_0K_powder.xye<br>    - 1_cooling2_100_0K_powder.xye<br>    - 1_heating2_120_0K_powder.xye<br>    - 1_heating2_140_0K_powder.xye<br>    - 1_heating2_160_0K_powder.xye<br>    - 1_heating2_180_0K_powder.xye<br>    - 1_heating2_200_0K_powder.xye<br>    - 1_heating2_250_0K_powder.xye<br>    - 1_heating2_300_0K_powder.xye    <br>Powder X-ray diffraction data are provided in .xye format, which can be read either by a standard text file reader, a spreadsheet program (e.g. Excel, Origin) or using several types of dedicated powder diffraction software able to read this file type.</p><p>10. Differential scanning calorimetry (DSC) data (Figure S21, SI) are provided in file "1_DSC.csv".</p><p>11. Single crystal X-ray data are not provided in this data packet but are deposited in the Cambridge Structural Database under Deposition Numbers 2326867-2326893, 2327111-2327133 and 2339009-2339023. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe via www.ccdc.cam.ac.uk/structures.<br></p><p>Research resutls based upon these data are published at https://doi.org/10.1002/anie.202401552<br></p><p><br></p>