Raw X-ray diffraction data for Thiourea at 180 K - Incommensurate Modulated Phase

Raw diffraction data for the crystal structure deposited at the CCDC with deposition number CCDC-2039160

The structural model deposited at CCDC is the AVERAGE STRUCTURE. Modulation was NOT accounted for in the refinement. These data are provided to allow for future superspace refinement or study of the modulation parameters.

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) - AVERAGE STRUCTURE

## 1. GENERAL INFORMATION
Dataset Title: Raw diffraction data for Thiourea - Incommensurate Modulated Phase
Author(s): Antonio L. Llamas-Saiz
Institution: University of Santiago de Compostela
Collection Date: 08-March-2019
Associated CCDC Identifier: CCDC-2039160

## 2. SAMPLE DESCRIPTION
Chemical Name: thiourea
Empirical Formula: CH4N2S
Crystal Habit: clear colourless prism
Crystal Dimensions: 0.107 x 0.052 x 0.031 mm

## 3. INSTRUMENTAL PARAMETERS
Diffractometer: Bruker D8 VENTURE PHOTON-III C14
X-ray Source: Mo-Kα (λ = 0.71073 Å)
Temperature: 180 K

## 4. MODULATION AND DATA PROCESSING NOTES
Note on Structural Modulation:
- This compound exhibits incommensurate structural modulation at the measured temperature. 
- The raw diffraction images have been processed using two different approaches: 
    1. Standard integration (ignoring satellite reflections) in the folder "work".
    2. Incommensurate integration (including modulation vectors). The data have been processed considering the modulation vector Q1 and the first-order satellites (in the folder "work_q1-1") and also the second-order satellites (in the folder "work_q1-2").
- IMPORTANT: The structural solution and refinement (deposited at CCDC) were performed using the AVERAGE STRUCTURE model. The modulation was NOT accounted for during the refinement process.

## 5. DATASET CONTENTS
This repository contains the following files:

- 18MPC001T180K.hkl: Intensity data for the average structure (standard hkl).
- 11_T180K_18MPC001_2m.ram: Raw intensity data including satellite reflections (h, k, l, m).
- 11_T180K_18MPC001_2m.p4p / .ls: Unit cell and data reduction parameters.
- 18MPC001T180K.res / .ins: Final refinement instructions (Average Structure).
- archive_18MPC001T180K.cif: Final Crystallographic Information File (Average Structure).
- mo_18MPC001_rampT250K_%%_%%%%.sfrm: Raw diffraction frames showing the satellite reflections.

## 6. DATA PROCESSING
Data Reduction Software: SAINT V8.38A (Bruker AXS Inc., 2017)
Absorption Correction: SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
Structure Solution & Refinement: SHELXT 2018/2 (Sheldrick, 2015), SHELXL-2018/3 (Sheldrick, 2018)]
Refinement Model: Average structure model (standard 3D space groups).

## 7. ADDITIONAL NOTES
Satellite reflections are clearly visible in the diffraction patterns at 180 K. These data are provided to allow for future superspace refinement or study of the modulation parameters.

---
This README file is provided for the Zenodo dataset linked to the Cambridge Structural Database (CSD).