Hello Sourav,

Thank you for sharing your question with the RG community. Using good powder XRD data, the Rietveld method could possibly help you. Here, an initial structural model is refined using the powder XRD data. The disadvantage is that you need an initial structure model, which could be difficult for unknown compounds. However, beginners in this field should definitely get help from experienced people. In any case, without suitable single crystals for X-ray structure analysis, it will be difficult or even impossible to solve the crystal structure.

I wish you much success for your research.

X-ray diffraction is a nondestructive technique that provides detailed information about the crystallographic structure i.e. bond length , bond angle and geometry of the molecule.

Powder XRD can not substitute single crystal XRD in solving the structure of a compound. If a single crystal can not be grown from a compound , then you need to arrive at the structure with other spectroscopic techniques ( UV-Visible, IR,NMR and Mass ).A vast majority of the inorganic compounds and complexes do not form a single crystal mainly due to their limited solubility .However, the crystallization can be attempted not only from a single solvent, but a mixture of solvents can be tried out.

Thank you, Florian Morsbach, Sir, for your response.

For the last 2 yrs, I've been trying to get Single-crystal for inorganic complex, but I'm not getting it. Nowadays, crystals are mandatory for publishing a paper. Sir, any alternative method to support my inorganic complex for publication.

Thank you, Sengottuvelan Balasubramanian , Sir, for your response.

Sir, I have all the data for the inorganic complex and even the DFT study. Is it sufficient to valid my complex, or do I need more data ??

Thank you, Madhukar Baburao Deshmukh , Sir, for your response.

Yes Sir, but I'm getting any crystal. That's why I'm thinking of different methods to establish my inorganic complex.

If you have other application oriented studies, then it will be possible to publish the manuscript in a good journal even without X-ray data, Perhaps you can include the single crystal structure of the ligand, if it is not already reported.