Raw X-ray diffraction data for Thiourea at 100 K - Low temperature phase - non-modulated

Raw diffraction data for the crystal structure deposited at the CCDC with deposition number CCDC-2039157 The raw data are described in the README.txt file included in the ZIP archive. ------------------------------Content of README.txt file------------------------------ # SINGLE-CRYSTAL X-RAY DIFFRACTION DATA (RAW DATA) - STANDARD PHASE ## 1. GENERAL INFORMATIONDataset Title: Raw X-ray diffraction data for Thiourea - Standard PhaseAuthor(s): Antonio L. Llamas-SaizInstitution: University of Santiago de CompostelaCollection Date: 07-March-2019Associated CCDC Identifier: CCDC-2039157 ## 2. SAMPLE DESCRIPTIONChemical Name: thioureaEmpirical Formula: CH4N2SCrystal Habit: clear colourless prismCrystal Dimensions: 0.107 x 0.052 x 0.031 mm ## 3. INSTRUMENTAL PARAMETERSDiffractometer: Bruker D8 VENTURE PHOTON-III C14X-ray Source: Mo-Kα (λ = 0.71073 Å)Temperature: 100 K ## 4. DATA PROCESSING NOTESNote on Structural State:- At this specific temperature, the compound crystallizes in a standard (commensurate) phase.- No satellite reflections or incommensurate modulation were observed in the diffraction patterns.- Data integration and refinement were performed using standard 3D crystallographic methods. ## 5. DATASET CONTENTSThis repository includes the following files for structural reproduction in the "work" folder: - 18MPC001T100K.hkl: Intensity data (standard reflections).- 1_T100K_18MPC001_0m.p4p / .ls: Unit cell information and data reduction parameters.- 18MPC001T100K.res / .ins: Final refinement instructions (SHELX).- archive_18MPC001T100K.cif: Final Crystallographic Information File.- mo_18MPC001_T100K_%%_%%%%.sfrm: Raw diffraction frames. ## 6. DATA PROCESSINGData Reduction Software: SAINT V8.38A (Bruker AXS Inc., 2017)Absorption Correction: SADABS-2016/2 - Bruker AXS area detector scaling and absorption correctionStructure Solution & Refinement: SHELXT 2018/2 (Sheldrick, 2015), SHELXL-2018/3 (Sheldrick, 2018)]Refinement Model: Standard 3D structural model. ## 7. ADDITIONAL NOTESThis dataset represents the low-temperature / standard phase of the compound, provided for comparison with the modulated phases observed at intermediate temperatures. ---This README file is provided for the Zenodo dataset linked to the Cambridge Structural Database (CSD).