Wikidata:Property proposal/CSD Refcode

CSD Refcode edit

Originally proposed at Wikidata:Property proposal/Natural science

Done: CSD Refcode (P11375) (Talk and documentation)

Description	Unique alphanumeric ID assigned by the CCDC to a crystal structure when it is added to the CSD
Represents	CSD Refcode (Q115521417)
Data type	External identifier
Domain	chemical compound (Q11173)
Allowed values	^[A-Z]{6}(?:\d{2})?$
Example 1	ammonium oxalate (Q419626) → MOYHAJ
Example 2	2-iodobenzoic acid (Q2535469) → OIBZAC01
Example 3	ferric acetylacetonate (Q7843940) → FEACAC03
Planned use	See Motivation below
Number of IDs in source	Initially 750; later more.
Expected completeness	always incomplete (Q21873886)
Formatter URL	https://identifiers.org/csd:$1
See also	CCDC Number (P6852), CSD Refcode (Q115521417), and CCDC Number (Q115521452)

Motivation edit

Cambridge Crystallographic Data Centre (Q5025404) wants to make an initial public release of 750 CSD identifiers for compounds related to teaching, enabling links from Wikimedia resources to publicly available crystal structure data. CCDC subsequently intend to explore the addition of identifiers for other compounds found in both the CSD and Wikimedia resources. Egon Willighagen (talk) 09:32, 30 November 2022 (UTC)[reply]

Discussion edit

Support — As for the other related property (see Wikidata talk:WikiProject Chemistry#CCDC Number and CSD Refcode). AdrianoRutz (talk) 12:07, 30 November 2022 (UTC)[reply]

Question About data definition & integrity. So both this new property "CSD_Refcode" and existing CCDC Number (P6852) are identifiers for the same Cambridge Crystallographic Data Centre (Q5025404) ("Represents"). Does this not need a disentanglement? For example, describe or define overlap/forbiddenoverlap/irrelevance/mutuality, or never a conflict? If I read this right, the two identifiers are: "CCDC_Number" and "CSD_Refcode"; are there two databases (-key definitions)? If so, shouldn't these each have a QID then? (that woud help ID-disentanglement enormously I think). Note: I won't !vote because I am not familiar with this chemistry topic. -DePiep (talk) 12:17, 30 November 2022 (UTC)[reply]
Yes, they need disentanglement. On the Discussion page page of CCDC Number (P6852) I have listed the changes that need to be made there. And thanks for the reminder to create the matching QID for CSD Refcode! On my list now. --Egon Willighagen (talk) 13:28, 30 November 2022 (UTC)[reply]
ok, & thx DePiep (talk) 13:32, 30 November 2022 (UTC)[reply]
I added two items and listed them in the proposal above. --Egon Willighagen (talk) 13:43, 30 November 2022 (UTC)[reply]

Support. Exception: barium iodide monohydrate, Pnma (62) - database identifier: [ICSD 60888] (ICSD + space + numbers); deposition number: [1624449]. Barium iodide, Pnma [ICSD 15707] and [ICSD 682400], Pbnm [ICSD 24366], P62m [ICSD 36210], P112₁/a [ICSD 79893]--Leiem (talk) 13:03, 30 November 2022 (UTC)[reply]

I'll ask the CCDC to comment on these exceptions. --Egon Willighagen (talk) 13:29, 30 November 2022 (UTC)[reply]

I get a reply. @Leiem: we can propose a complementary ICSD property to handle those too. For now we can use the deposition number. --Egon Willighagen (talk) 07:28, 21 December 2022 (UTC)[reply]

Got it. Thank you for your reply. --Leiem (talk) 11:04, 21 December 2022 (UTC)[reply]

@Egon Willighagen, @AdrianoRutz, @DePiep, @Leiem: CSD Refcode (P11375). To be honest I didn't understand what the problem is with this property and CCDC Number (P6852), so if you see any mistakes please make corrections. RPI2026F1 (talk) 01:57, 29 December 2022 (UTC)[reply]

Thanks, I'll do that today! --Egon Willighagen (talk) 08:02, 29 December 2022 (UTC)[reply]