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

All data relate to Compound 1: (FA)[NaFe(CN)5(NO)].H2O.
For all data, key variables and their units are defined in the data file.

The following datasets are contained within this data packet:

1. Polarisation - Electric field (P-E) hysteresis data (Figure 2a of the Manuscript) are available in file: "1_PEhysteresis_data.csv".

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".

3. Dielectric constant data as a function of temperature (Figure S10, SI) are provided in file "1_dielectric_vs_temp.csv".

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".

5. Pyroelectric testing data (Figure 2c of the Manuscript and Figure S11, ESI) are provided in file "1_pyroelectric_testing.csv".

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".

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".

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".

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:
    - 1_cooling1_300_0K_powder.xye
    - 1_cooling1_250_0K_powder.xye
    - 1_cooling1_200_0K_powder.xye
    - 1_cooling1_180_0K_powder.xye
    - 1_cooling1_160_0K_powder.xye
    - 1_cooling1_140_0K_powder.xye
    - 1_cooling1_120_0K_powder.xye
    - 1_cooling1_100_0K_powder.xye
    - 1_heating1_120_0K_powder.xye
    - 1_heating1_140_0K_powder.xye
    - 1_heating1_160_0K_powder.xye
    - 1_heating1_180_0K_powder.xye
    - 1_heating1_200_0K_powder.xye
    - 1_heating1_250_0K_powder.xye
    - 1_heating1_300_0K_powder.xye    
    - 1_cooling2_300_0K_powder.xye
    - 1_cooling2_250_0K_powder.xye
    - 1_cooling2_200_0K_powder.xye
    - 1_cooling2_180_0K_powder.xye
    - 1_cooling2_160_0K_powder.xye
    - 1_cooling2_140_0K_powder.xye
    - 1_cooling2_120_0K_powder.xye
    - 1_cooling2_100_0K_powder.xye
    - 1_heating2_120_0K_powder.xye
    - 1_heating2_140_0K_powder.xye
    - 1_heating2_160_0K_powder.xye
    - 1_heating2_180_0K_powder.xye
    - 1_heating2_200_0K_powder.xye
    - 1_heating2_250_0K_powder.xye
    - 1_heating2_300_0K_powder.xye    
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.

10. Differential scanning calorimetry (DSC) data (Figure S21, SI) are provided in file "1_DSC.csv".

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.

Research resutls based upon these data are published at https://doi.org/10.1002/anie.202401552