Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4060196
Preview
| Coordinates | 4060196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H78 Cl6 N12 Ni2 O9 |
|---|---|
| Calculated formula | C96 H74 Cl6 N12 Ni2 O9 |
| Title of publication | Ruffling-Induced Chirality: Synthesis, Metalation, and Optical Resolution of Highly Nonplanar, Cyclic, Benzimidazole-Based Ligands |
| Authors of publication | Tomasz Fekner; Judith Gallucci; Michael K. Chan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 223 - 236 |
| a | 14.017 ± 0.001 Å |
| b | 15.085 ± 0.001 Å |
| c | 21.778 ± 0.002 Å |
| α | 99.55 ± 0.01° |
| β | 108.7 ± 0.01° |
| γ | 93.39 ± 0.01° |
| Cell volume | 4270.1 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections | 0.2042 |
| Weighted residual factors for significantly intense reflections | 0.1919 |
| Goodness-of-fit parameter for all reflections | 1.099 |
| Goodness-of-fit parameter for significantly intense reflections | 1.204 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277847 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4060196.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4060196.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4060196.cif |
| 64510 | 2012-08-17 | cif/4 Completing/fixing bibliographic data for some JACS-2004 files that appeared wrongly as published in Organometallics |
4060196.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4060196.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4060196.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4060196.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4060196.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4060196.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4060196.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.