The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs
Summary: Single-crystal X-ray diffraction (SCXRD) is a widely used method for structural characterization. Generally, low temperature is of great significance for improving the crystallographic diffraction quality. Herein we observe that this practice is not always effective for flexible metal-organ...
Guardado en:
| Autores principales: | , , , , , , , |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Elsevier
2021
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/569cf5e470104c6593051186a6c957e7 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| id |
oai:doaj.org-article:569cf5e470104c6593051186a6c957e7 |
|---|---|
| record_format |
dspace |
| spelling |
oai:doaj.org-article:569cf5e470104c6593051186a6c957e72021-11-20T05:11:11ZThe role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs2589-004210.1016/j.isci.2021.103398https://doaj.org/article/569cf5e470104c6593051186a6c957e72021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2589004221013699https://doaj.org/toc/2589-0042Summary: Single-crystal X-ray diffraction (SCXRD) is a widely used method for structural characterization. Generally, low temperature is of great significance for improving the crystallographic diffraction quality. Herein we observe that this practice is not always effective for flexible metal-organic frameworks (f-MOFs). An abnormal crystallography, that is, more diffraction spots at a high angle and better resolution of diffraction data as the temperature increases in the f-MOF (1-g), is observed. XRD results reveal that 1-g has a reversible anisotropic thermal expansion behavior with a record-high c-axial positive expansion coefficient of 1,401.8 × 10−6 K−1. Calculation results indicate that the framework of 1-g has a more stable thermodynamic configuration as the temperature increases. Such configuration has lower-frequency vibration and may play a key role in promoting higher Bragg diffraction quality at room temperature. This work is of great significance for how to obtain high-quality SCXRD diffraction data.He ZhaoJiaxiang HuangPei-Pei ZhangJian-Jun ZhangWang-Jian FangXue-Dan SongShuqin LiuChunying DuanElsevierarticleMaterials scienceMaterials chemistryMaterials characterizationMaterials structureScienceQENiScience, Vol 24, Iss 12, Pp 103398- (2021) |
| institution |
DOAJ |
| collection |
DOAJ |
| language |
EN |
| topic |
Materials science Materials chemistry Materials characterization Materials structure Science Q |
| spellingShingle |
Materials science Materials chemistry Materials characterization Materials structure Science Q He Zhao Jiaxiang Huang Pei-Pei Zhang Jian-Jun Zhang Wang-Jian Fang Xue-Dan Song Shuqin Liu Chunying Duan The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs |
| description |
Summary: Single-crystal X-ray diffraction (SCXRD) is a widely used method for structural characterization. Generally, low temperature is of great significance for improving the crystallographic diffraction quality. Herein we observe that this practice is not always effective for flexible metal-organic frameworks (f-MOFs). An abnormal crystallography, that is, more diffraction spots at a high angle and better resolution of diffraction data as the temperature increases in the f-MOF (1-g), is observed. XRD results reveal that 1-g has a reversible anisotropic thermal expansion behavior with a record-high c-axial positive expansion coefficient of 1,401.8 × 10−6 K−1. Calculation results indicate that the framework of 1-g has a more stable thermodynamic configuration as the temperature increases. Such configuration has lower-frequency vibration and may play a key role in promoting higher Bragg diffraction quality at room temperature. This work is of great significance for how to obtain high-quality SCXRD diffraction data. |
| format |
article |
| author |
He Zhao Jiaxiang Huang Pei-Pei Zhang Jian-Jun Zhang Wang-Jian Fang Xue-Dan Song Shuqin Liu Chunying Duan |
| author_facet |
He Zhao Jiaxiang Huang Pei-Pei Zhang Jian-Jun Zhang Wang-Jian Fang Xue-Dan Song Shuqin Liu Chunying Duan |
| author_sort |
He Zhao |
| title |
The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs |
| title_short |
The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs |
| title_full |
The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs |
| title_fullStr |
The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs |
| title_full_unstemmed |
The role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible MOFs |
| title_sort |
role of thermodynamically stable configuration in enhancing crystallographic diffraction quality of flexible mofs |
| publisher |
Elsevier |
| publishDate |
2021 |
| url |
https://doaj.org/article/569cf5e470104c6593051186a6c957e7 |
| work_keys_str_mv |
AT hezhao theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT jiaxianghuang theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT peipeizhang theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT jianjunzhang theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT wangjianfang theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT xuedansong theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT shuqinliu theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT chunyingduan theroleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT hezhao roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT jiaxianghuang roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT peipeizhang roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT jianjunzhang roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT wangjianfang roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT xuedansong roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT shuqinliu roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs AT chunyingduan roleofthermodynamicallystableconfigurationinenhancingcrystallographicdiffractionqualityofflexiblemofs |
| _version_ |
1718419540694532096 |