Case Studies of Using the Partial-Structure R1 and the Single-Atom R1 to Assemble Small-Molecule Crystal Structures
Fuente:
arXiv
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866917875352076288 |
|---|---|
| author | Zhang, Xiaodong |
| author_facet | Zhang, Xiaodong |
| contents | This paper demonstrates how pre-knowledge of a crystal structure, including the constituent fragments, the atomic connectivity, and the approximate bond lengths, etc., can be utilized in the partial-structure R1 (pR1) and the single-atom R1 (sR1) calculations. It has been shown that taking advantage of pre-known information the calculations can proceed in an orderly and well-planned manner. Furthermore, in the case of the sR1 calculation, computer time can also be greatly reduced. Because the pR1 calculation is more time-consuming than the sR1 calculation, when there is a choice between the pR1 and the sR1, the former should be avoided. So, the usual strategy of assembling a light-atom-only structure should start with the normal sR1 method to determine a basic framework of the structure, and then uses the connectivity-guided sR1 method to complete the model. However, when the data resolution is low, the first step is necessary to use the pR1 method to assemble the known fragments. For a heavy-atom-containing structure, the correct strategy starts with the normal sR1 method to determine the heavy-atom substructure, and then uses the connectivity-guided sR1 to complete the model. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_15284 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Case Studies of Using the Partial-Structure R1 and the Single-Atom R1 to Assemble Small-Molecule Crystal Structures Zhang, Xiaodong Materials Science Computational Physics Data Analysis, Statistics and Probability This paper demonstrates how pre-knowledge of a crystal structure, including the constituent fragments, the atomic connectivity, and the approximate bond lengths, etc., can be utilized in the partial-structure R1 (pR1) and the single-atom R1 (sR1) calculations. It has been shown that taking advantage of pre-known information the calculations can proceed in an orderly and well-planned manner. Furthermore, in the case of the sR1 calculation, computer time can also be greatly reduced. Because the pR1 calculation is more time-consuming than the sR1 calculation, when there is a choice between the pR1 and the sR1, the former should be avoided. So, the usual strategy of assembling a light-atom-only structure should start with the normal sR1 method to determine a basic framework of the structure, and then uses the connectivity-guided sR1 method to complete the model. However, when the data resolution is low, the first step is necessary to use the pR1 method to assemble the known fragments. For a heavy-atom-containing structure, the correct strategy starts with the normal sR1 method to determine the heavy-atom substructure, and then uses the connectivity-guided sR1 to complete the model. |
| title | Case Studies of Using the Partial-Structure R1 and the Single-Atom R1 to Assemble Small-Molecule Crystal Structures |
| topic | Materials Science Computational Physics Data Analysis, Statistics and Probability |
| url | https://arxiv.org/abs/2412.15284 |