Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501351
Preview
| Coordinates | 4501351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H23 N4 Ni O4 S2 |
|---|---|
| Calculated formula | C32 H23 N4 Ni O4 S2 |
| Title of publication | Structural Extension from an Isonicotinic Acid Dimer to 4-(4-Pyridyl)benzoic Acid (pybenH) Dimer: X-ray Crystal Structure Analysis and Inclusion Properties of a Hydrogen-Bonded Coordination Polymer [Ni(SCN)2(pybenH)2]\ιnfty |
| Authors of publication | Sekiya, Ryo; Nishikiori, Shin-ichi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5574 |
| a | 7.9949 ± 0.0005 Å |
| b | 10.5604 ± 0.0006 Å |
| c | 25.1285 ± 0.001 Å |
| α | 90.129 ± 0.002° |
| β | 46.516 ± 0.002° |
| γ | 104.497 ± 0.002° |
| Cell volume | 1446.03 ± 0.15 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1427 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179544 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/13. |
4501351.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501351.cif |
| 34876 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501350, 4501351, 4501352, 4501353, 4501354, 4501355, 4501356, 4501357, 4501358, 4501359, 4501360, 4501361, 4501362, 4501363, 4501364, 4501365 via cif-deposit CGI script. |
4501351.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.