Chem2 - Powder Diffraction

Chem2

Powder X-ray diffraction

Powder diffraction crystallographic data may be provided as a CIF. Multiple data sets should be combined in a single CIF, each being separated by the sequence #===END at the beginning of a line.

The following information should be supplied:

- the final fractional atomic coordinates listed in a table

- any calculated coordinates; for example, for H atoms

- a table listing all bond lengths and angles with their estimated standard deviations

- a complete list of displacement parameters as B_ij or U_ij (in Å²)

- the full details of the refinement procedure

- the representative plots (observed + calculated + difference profile plots) used for all analyses (Rietveld refinements).

The following information should be given in the section Materials and Methods of the manuscript:

Refined

- Name and model of diffractometer

- Radiation wavelength in Å

- Temperature of data collection

- Step size (°)

- Chemical formula and formula weight (g mol^‒1)

- Unit cell dimensions (Å , °)

- Space group

- Z

- Number of reflections

- Final R values, namely weighted profile factor R_wp, expected factor R_exp and intensity factor R_I

- Method used for background treatment

Unrefined

- Name and model of diffractometer

- Radiation wavelength in Å

- Temperature of data collection

- Unit cell dimensions (Å , °), if available

Unrefined powder diffraction data are usually not reported except if these form part of the discussion presented in the paper; reported data should only be restricted to new materials.
If the procedures used for the data collection and structure analysis were routine, they should be described in a concise manner.

Chemistry Squared

ISSN: 2604-0794

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