qtz-c
Ingested production record from mofplus. Per-field provenance in field_sources.
Crystallographic description
- Spacegroup
- P6222 (No. 180)
- The space group of this net is determined here only up to the enantiomorphic pair P6222/P6422. A quotient graph carries no handedness; the lattice basis it is written in does, and P6222 is the symbol that follows the mofplus-deposit's basis. The mirror-image basis gives the other member of the pair, and both describe this net.
- Cell lengths
- a = 1.6328 Å, b = 1.6328 Å, c = 0.8660 Å
- Cell angles
- α = 90.00°, β = 90.00°, γ = 120.00°
- Atoms in cell
- 3
- Transitivity pqrs
- 1, 1, *, *
- Catenated
- no
- No, computed from the graph of the net itself rather than read off its name: mofpp.periodicity v1 finds a single copy, so it is not interpenetrated on the MOF+ deposit, the graph of the uploaded topology file. Interpenetration is counted here as the number of separate copies of the net that share one repeat unit, so this is a measurement of the topology and not a marker in a string.
Canonical key
- Systre key
- noneNo canonical key is recorded on this record from either source, and this field stays empty because it holds archive text and nothing else. A key was nonetheless computed here: Systre 19.6.0 was run on the MOF+ deposit, the graph of the uploaded topology file and derived one from the graph of the net itself. It is served under topology.symmetry, with the graph it was computed from and the version that computed it, rather than written into this field — a computed key is not the archive text, and serving it here would say the archive states something it does not.
- Checksum
- not recorded
Vertices
The mapping of coordination sequences onto vertex classes that the source supplied was checked against a walk over the periodic topology of the net itself, one walk per vertex class, and agreed. The sequences are the values the source supplied; the walk settled nothing but which class each one describes.
Corroborated: 3 of 3 stored symbols were recomputed from the topology of the net itself and agree, entry for entry. A vertex symbol of this collection names the shortest cycle at each angle of a vertex, and mofpp.rings v2 (mofplus-deposit) walks those cycles on the deposit graph. The strings shown are still the values the source supplied; what was checked is that they are the values this net has.
Site symmetry. 3 of 3 vertex rows carry one, attributed to computed:mofpp.site_symmetry-v1 (spglib-2.7.0, mofplus-deposit). The site symmetry on each vertex row is the point group of the operations of the net's ideal space group that leave that vertex where it is — its Wyckoff position in the net's maximum-symmetry embedding. It is a property of the net, not of any material built on it, and it is what says whether a four-coordinated vertex is tetrahedral (-43m) or square-planar (4/mmm) — a distinction the coordination number cannot make. Computed in P6222, setting the conventional one, by mofpp.site_symmetry v1 with spglib 2.7.0, from the embedding Systre 19.6.0 computed on the mofplus-deposit. spglib determined the same space group from those coordinates independently, which is a check of two different computations against each other rather than a restatement.
| # | Coordination | Site symmetry | Vertex symbol | Coordination sequence |
|---|---|---|---|---|
| 0 | 4 | 222 | 6.6.6(2).6(2).8(9).8(9) | 4 12 30 52 80 116 156 204 258 318 |
| 1 | 4 | 222 | 6.6.6(2).6(2).8(9).8(9) | 4 12 30 52 80 116 156 204 258 318 |
| 2 | 4 | 222 | 6.6.6(2).6(2).8(9).8(9) | 4 12 30 52 80 116 156 204 258 318 |
Computed topology
Computed here from the quotient graph of the net itself, not transcribed from either source: periodicity, symmetry, invariants and rings, on the MOF+ deposit, the graph of the uploaded topology file, by mofpp.invariants 2, mofpp.periodicity 1, mofpp.rings 2, mofpp.site_symmetry spglib-2.7.0 systre-19.6.0 v1 and systre 19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2. Each basis is analysed on its own and the results are never merged, because a MOF+ deposit and an RCSR archive key are two different graphs that usually describe the same net and sometimes do not. The transitivity r and s are computed by nothing in this project: they count the faces and the tiles of a natural tiling, and none is derived here. That is a measured limit rather than a job not yet done. The Gavrog library this project runs Systre from was tried on 2026-09-12: for a 3-periodic net it has no route from a net to a tiling at all, and for a 2-periodic net it has one that works, whose result is a plane tiling with faces and no tiles and so a transitivity triple rather than an r and an s. This block therefore states p and q and leaves r and s unknown rather than filling them. Every entry carries the tool, its version and input_checksum, the checksum of the graph that was actually analysed, so that a result computed from the graph this record holds now can be told from one computed before it changed. Nothing here rebuilds a graph to check that, so no entry below is claimed to be current.
Periodicity — the MOF+ deposit, the graph of the uploaded topology file
- Periodicity (mofplus-deposit)
- 3-periodic
- One connected net (mofplus-deposit)
- yes
- Interpenetration (mofplus-deposit)
- 1 copy
- Computed by (mofplus-deposit)
- mofpp.periodicity 1 — ok
Symmetry — the MOF+ deposit, the graph of the uploaded topology file
Systre found one connected net in the repeat unit, so the group, the kinds of node and edge, and the key below describe that net.
- Ideal space group (mofplus-deposit)
- P6222 (No. 180)
- Transitivity p, q (mofplus-deposit)
- 1, 1 Kinds of node and of edge. r and s count the faces and tiles of a natural tiling, and none is derived here: the library this site runs Systre from cannot produce one for a 3-periodic net at all, and a 2-periodic net tiles the plane, which has faces and no tiles. They stay unknown rather than being filled.
- Point-group order (mofplus-deposit)
- 12
- Repeat-unit factor (mofplus-deposit)
- 1
- RCSR identification (mofplus-deposit)
- qtz
- Computed Systre key (mofplus-deposit)
3 1 2 0 0 0 1 2 1 0 0 1 3 0 0 0 1 3 0 1 0 2 3 0 0 1 2 3 1 -1 1- Key against the archive (mofplus-deposit)
- not compared This record carries no archive key, so the computed key has nothing to be compared with. This is not a disagreement, and for a net the archive does not list it is the expected state.
- TD10 as Systre prints it (mofplus-deposit)
- 1231
- Computed by (symmetry, mofplus-deposit)
- systre 19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2 — ok
Invariants — the MOF+ deposit, the graph of the uploaded topology file
- TD10, exact (mofplus-deposit)
- 1231.0
- Genus (mofplus-deposit)
- 4
- Shells walked (mofplus-deposit)
- 10
- Computed by (invariants, mofplus-deposit)
- mofpp.invariants 2 — ok
Rings — the MOF+ deposit, the graph of the uploaded topology file
- Net point symbol (mofplus-deposit)
- (6^4.8^2)
- Longest ring searched (mofplus-deposit)
- 40
- Computed by (rings, mofplus-deposit)
- mofpp.rings 2 — ok
| Vertices | Cycle symbol (MOF+ convention) | RCSR ring symbol | Point symbol | Coordination sequence |
|---|---|---|---|---|
| 0, 1, 2 | 6.6.6(2).6(2).8(9).8(9) | 6.6.6(2).6(2).8(7).8(7) | 6^4.8^2 | 4 12 30 52 80 116 156 204 258 318 |
Cross-checks
- Name against the computed key
- single-source
- Stored symbols against the computed ones
- corroborated: 3 of 3 vertex rows agree with mofpp.rings v2 (mofplus-deposit).
- Stored sequences against the computed ones
- corroborated: 3 of 3 vertex rows agree with mofpp.invariants v2 (mofplus-deposit), compared on the stored length.
- Catenation against the name heuristic
- Yes; disagrees with the computed value
- Handedness of the space group
- The space group of this net is determined here only up to the enantiomorphic pair P6222/P6422. A quotient graph carries no handedness; the lattice basis it is written in does, and P6222 is the symbol that follows the mofplus-deposit's basis. The mirror-image basis gives the other member of the pair, and both describe this net.
- Systre built-in identification
- Systre identifies this net as the RCSR net qtz (computed:systre-19.6.0 (mofplus-deposit)); this record is named qtz-c.
Curation calls
The name marks this record as catenated; the topology it deposits is a single net.
A curation call is a disagreement inside this record that this site can state but must not settle. It is derived when the record is served, from values the record already carries, and it names what is claimed, what was measured, the evidence for the measurement and the decision somebody has to make. It is not a correction, and nothing here has been corrected.
- What this record claims (catenated-marker-without-measured-interpenetration)
- Yes — The MOF+ name heuristic: that source marks an interpenetrated net with a -c in its name and the reader of this site reads that marker back, so the claim is the name qtz-c and nothing else. It is a marker in a string, not a measurement either source made and not a property of the graph. Recorded on this row as catenated_name_heuristic: Yes; disagrees with the computed value
- What was measured (catenated-marker-without-measured-interpenetration)
- No — mofpp.periodicity v1 counted the copies of the net that share one repeat unit, and found a single copy. Interpenetration is counted here as the number of separate copies, so an array of k interpenetrating nets counts k and a single net counts 1. The graph it counted on is the MOF+ deposit, the graph of the uploaded topology file. On that graph there is nothing for the -c marker to describe. mofpp.periodicity 1 (mofplus-deposit)
- Evidence (catenated-marker-without-measured-interpenetration)
- Interpenetration counted from the graph of the MOF+ deposit, the graph of the uploaded topology file: mofpp.periodicity v1 read it as 3-periodic, one connected net, and counted 1 copy per repeat-unit translation class. mofpp.periodicity 1 (mofplus-deposit) An independent tool, on the same graph: Systre 19.6.0 analysed the MOF+ deposit, the graph of the uploaded topology file. It read that graph as one connected net. Its built-in archive identifies that net as the RCSR net qtz; this record is named qtz-c. systre 19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2 (mofplus-deposit)
- What the record holds (catenated-marker-without-measured-interpenetration)
- The catenated column of this record holds No today, attributed to computed:mofpp.periodicity-v1 (mofplus-deposit). What the name marker read is kept beside it under checks.catenated_name_heuristic rather than dropped, so both readings stay on the record and this call quotes them rather than choosing between them.
- For a curator to decide (catenated-marker-without-measured-interpenetration)
-
Which of the two things this record carries describes what the source meant: the name, or the deposited topology?
- The deposit is incomplete. The record means an interpenetrated array and the file uploaded to MOF+ holds one copy of it, which is the failure the seed record pcu-c once had. The repair is a new deposit at the source, not an edit here.
- The name is not a catenation claim. The -c in this name means something to the source that this reader takes for interpenetration, in which case the marker must stop being read as one for this record and the deposited topology stands as it is.
- State (catenated-marker-without-measured-interpenetration)
- open — Nothing was changed in response to this call. It is assembled when this record is served and stored nowhere: no column was written for it, no record was renamed, re-deposited, merged or withdrawn on the strength of it, and none will be until a curator decides. What the record holds today is stated under record, with the attribution that value was written under.
Provenance
- Source
- mofplus
- Identifier at the source
- qtz-c
- Retrieved
- 2026-09-09
- Licence
- CC BY 4.0 — verified from MOF++ project decision, CONTEXT §6 (Licensing): MOF+ is this group's own service, so nets retrieved from it are the project's own data to license, and the project licenses its data CC BY 4.0. No third-party grant is claimed..
- Published
- yes
Position in the collection
- RCSR index
- none No RCSR index: the name qtz-c is not one of the 2930 symbols in the RCSR Systre archive of 2019-06-01, so this net has no position in that ordering and is listed after every net that does.
- Complexity rank
- 30 The order the ingest processed this net in, simplest first. A different number from the RCSR index above, meaning a different thing.