sit-c
Ingested production record from mofplus. Per-field provenance in field_sources.
Crystallographic description
- Spacegroup
- not recorded
- Cell lengths
- a = 1.4911 Å, b = 2.3580 Å, c = 2.3555 Å
- Cell angles
- α = 90.00°, β = 90.00°, γ = 90.00°
- Atoms in cell
- 12
- Transitivity pqrs
- not recorded
- Catenated
- yes
- Yes, computed from the graph of the net itself rather than read off its name: mofpp.periodicity v1 finds 2 interpenetrating copies 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 Systre key: the name sit-c is not one of the 2930 symbols in the RCSR Systre archive of 2019-06-01, and the MOF+ service supplies no canonical key at all, so neither source we read states one for this net. None is computed for this row either, and that is a result rather than a gap: Systre 19.6.0 resolved the MOF+ deposit, the graph of the uploaded topology file into 2 connected nets, and computed a canonical key for each of them rather than one for the collection of them. Those keys are served under topology.symmetry beside the component each describes.
- 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: 12 of 12 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. Not recorded. A vertex's site symmetry is its Wyckoff position in the net's maximum-symmetry embedding, and it is computed here from the net's own graph rather than read from any source — neither source states one. It is blank on this record because that computation could not be made for it, not because the vertices have no site: the commonest reasons are a 2-periodic net (whose symmetry is a plane group, and the Wyckoff tables used are the 230 space groups), a graph that resolved into more than one connected net or into an interpenetrated array, a net Systre refused or could not finish, and a net whose barycentric placement puts distinct vertices on one point. The run report names which.
| # | Coordination | Site symmetry | Vertex symbol | Coordination sequence |
|---|---|---|---|---|
| 0 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 1 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 2 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 3 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 4 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 5 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 6 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 7 | 3 | — | 4.6(2).6(2) | 3 14 19 64 51 144 99 256 163 400 |
| 8 | 6 | — | 4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(5).8(5).8(8) | 6 10 38 34 102 74 198 130 326 202 |
| 9 | 6 | — | 4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(5).8(5).8(8) | 6 10 38 34 102 74 198 130 326 202 |
| 10 | 6 | — | 4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(5).8(5).8(8) | 6 10 38 34 102 74 198 130 326 202 |
| 11 | 6 | — | 4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(5).8(5).8(8) | 6 10 38 34 102 74 198 130 326 202 |
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 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)
- no
- Interpenetration (mofplus-deposit)
- 2 copies
- Computed by (mofplus-deposit)
- mofpp.periodicity 1 — ok
Symmetry — the MOF+ deposit, the graph of the uploaded topology file
Systre found 2 separate nets in the repeat unit, so no single group, transitivity pair or key describes the structure. The fields below are therefore null and each component is served under components; none of them is promoted to stand for the whole.
- Ideal space group (mofplus-deposit)
- not computed
- Transitivity p, q (mofplus-deposit)
- not computed
- Point-group order (mofplus-deposit)
- not computed
- Repeat-unit factor (mofplus-deposit)
- not computed
- RCSR identification (mofplus-deposit)
- none stated
- Computed Systre key (mofplus-deposit)
- not computed
- Key against the archive (mofplus-deposit)
- not compared No Systre key was computed on this basis, so there is nothing to compare with the archive text. This is not a disagreement.
- TD10 as Systre prints it (mofplus-deposit)
- not computed
- Computed by (symmetry, mofplus-deposit)
- systre 19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2 — ok
| # | Ideal space group | Multiplicity | RCSR identification | TD10 |
|---|---|---|---|---|
| 1 | Imm2 | 1 | sit | 1183 |
| 2 | Imm2 | 1 | sit | 1183 |
Invariants — the MOF+ deposit, the graph of the uploaded topology file
- TD10, exact (mofplus-deposit)
- 1183.0
- Genus (mofplus-deposit)
- not determinedgenus is defined for one connected 3-periodic net; this one is not (periodicity 3, connected False, 2 interpenetrating copies)
- 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)
- (4.6^2)2(4^2.6^10.8^3)
- 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, 3, 4, 5, 6, 7 | 4.6(2).6(2) | 4.6(2).6(2) | 4.6^2 | 3 14 19 64 51 144 99 256 163 400 |
| 8, 9, 10, 11 | 4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(5).8(5).8(8) | 4.4.6.6.6.6.6.6.6.6.6(2).6(2).8.8.8(6) | 4^2.6^10.8^3 | 6 10 38 34 102 74 198 130 326 202 |
Cross-checks
- Name against the computed key
- single-source
- Stored symbols against the computed ones
- corroborated: 12 of 12 vertex rows agree with mofpp.rings v2 (mofplus-deposit).
- Stored sequences against the computed ones
- corroborated: 12 of 12 vertex rows agree with mofpp.invariants v2 (mofplus-deposit), compared on the stored length.
- Catenation against the name heuristic
- Yes; agrees with the computed value
- Systre built-in identification
- Systre identifies this net as the RCSR net sit (computed:systre-19.6.0 (mofplus-deposit)); this record is named sit-c.
Provenance
- Source
- mofplus
- Identifier at the source
- sit-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 sit-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
- 627 The order the ingest processed this net in, simplest first. A different number from the RCSR index above, meaning a different thing.