Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4339846
Preview
| Coordinates | 4339846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ca-5-aminoisophthalate |
|---|---|
| Formula | C8 H15 Ca N O9 |
| Calculated formula | C8 H13 Ca N O9 |
| Title of publication | A double helix is the repeating unit in a luminescent calcium 5-aminoisophthalate supramolecular edifice with water-filled hexagonal channels. |
| Authors of publication | Murugavel, Ramaswamy; Kumar, Parimal; Walawalkar, Mrinalini G.; Mathialagan, Ramyaa |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 17 |
| Pages of publication | 6828 - 6830 |
| a | 23.692 ± 0.0017 Å |
| b | 23.692 ± 0.0017 Å |
| c | 13.374 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6501.2 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1752 |
| Weighted residual factors for all reflections included in the refinement | 0.1919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179501 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98. |
4339846.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4339846.cif |
| 117573 | 2014-06-15 | cif/ Adding structures of 4339846, 4339847 via cif-deposit CGI script. |
4339846.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.