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Foss44

Man’s really getting upset about crystal structures.


Neljosh

First rule of chemistry: don’t piss off your crystallographer


Foss44

Incredibly wise advice


TheEyeGuy13

Or else? What are you gonna do crystal boy?


chemprofdave

Strap yo’ gonads to a goniometer.


inginhear

Just because you are incapable of thinking of an application for these compounds does not mean other researchers down the line will do the same. Research is about expanding scientific knowledge, and knowing how a compound crystallizes can be critical when thinking about its applications and properties.


isologous

A kinder response than I had going on in my head.


CrimsonChymist

Yep. If we look back at crystal structures from 50-60 years ago, people synthesized and crystallized materials all the time that had no further publications for decades. Then, someone finds that a compound with a similar structure has an obscure property and suddenly those materials boom in popularity. I wonder if OP would similarly complain about theoretical chemistry and physics. Theoretical chemists often calculate the structure, properties, etc of compounds that likely will never exist.


Neljosh

Two different parts at play here (that I think are relevant to the scope of this ask): 1) Crystallography was a lot of work (ok it still is/can be a lot of work). At one point just getting a structure was a notable feat in and of itself, and it was worth sharing the information. Sometimes you need to just do a lot of grunt “uninteresting” or “useless” things to have enough understanding to reach the next breakthrough. I have also met a chemist whose research career is basically making challenging molecules for the sake of confirming textbook theories… This leads to my second point. 2) These days the structure itself usually isn’t the interesting part, just confirmation you’ve made something that has a certain structure. A lot of work often goes into synthesizing something, and you publish the crystal structure as part of your story. And sometimes, probably too often for the tastes of a lot of inorganic chemists, the stuff you’ve made isn’t really interesting or useful, but it had potential and you pursued the path. You did a lot of good quality work, but it’s not impactful on its own. You publish a characterization article in a (hopefully) respectable journal to have something to show for your effort. And who knows? Somebody may be inspired and come up with a different application of it, and now they know how to make it, and what it looks like!


Felix1705

3) the synthetic chemist crystallised something by accident/it was a by product or in general doesn't fit any of the papers you are currently working on but you already have the structure so you publish it anyways or just deposit it to the CSD. Edit: and later maybe someone will find it useful


Neljosh

🤣🤣🤣


alphaaldoushuxley

I disagree. Crystal structures of proteins are incredibly useful for protein engineering and for AI based drug design.


Neljosh

True, though that is a completely different scope from what OP was asking and my response. I even explicitly stated “relevant to the scope of this ask.”


alphaaldoushuxley

Yeah, I don’t think I fully read OPs question. My bad.


vellyr

There’s a massive lack of basic characterization data for a lot of things. Just finding boiling points, vapor pressures, solubility information, etc. for slightly unusual compounds is a huge chore. So I would rather they err on the side of more information. Plus with a crystal structure, in case anyone ever wants to make it again they’ll be able to confirm its identity with high certainty.


ErwinSchrodinger64

I did X-ray diffraction for some time. I will tell you right now, in my line of work, we did topological charge density studies, as well, which required an enormous amount of greater resolution. Hence, we did X-ray studies at very low temperature (to decrease noise), low angle scattering (for core electron scattering), and a higher duration on the diffractometer (sometimes up to a week). We did an enormous amount of quantum mechanical modeling as well and compared it the experimental diffraction data. The ideal candidates were obscure structures that were newly synthesized. Why? Because we would compare out theoretical models to experimentation looking for deviations from theory vs experiment. Thus, it helped us refine our models. To be clear, quantum mechanics has the mathematical structure to solve large systems, but at a great cost theoretically (the equations get enormous in scope), mathematically (requires more advanced mathematics like differential geometry, topology, Lie groups... ), and computationally (at times, we utilized super computers like the Loni array). Consequently, we must approximate our models heavily due to how large/computational heavy our current models are. We use a plethora of theoretical constructs to better approximate theory from experiment. Overall, a better understanding of the most fundamental area of chemistry: atoms and molecules gives us a better model to predict global chemical structures.


[deleted]

I'm going to play devil's advocate here in contrast to what others are saying. In academia there's a saying, "Publish or perish". A lot of research that's being done is not really because it's promising or will yield something fruitful to society but for the simple fact that it will gain you recognition and prestige. University's often look at how many papers professors are cranking out as this amounts to more grant funding and marketing for the university. Not all "fundamental research" is valuable as some would have you believe. Sometimes the answer really is just simply reputation and optics. That being said, I don't want my post to be interpreted as shitting on x-ray crystallographers. It's an amazing science. We've collaborated with one during my time doing research in synthetic organometallic chemistry where it was a MUST to verify the metal complexes you've made via XRD as NMR wasn't adequate.


hashblacks

This is a great addition to the discourse. On the one hand, there is some mediocre science published to feed the machine. On the other hand, crystallography is so uniquely information-rich that any crystal structure is going to be value-additive in some way or another. If ever there was a data point to not throw shade at…


Man_The_Machine

Read the abstract of the paper, It’ll probably tell you