Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4100885
Preview
| Coordinates | 4100885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C0.69 H0.38 F0.07 N0.03 O0.12 Ru0.02 S0.02 |
|---|---|
| Calculated formula | C0.448258 H0.545455 F0.0113636 O0.0568182 Ru0.0227273 S0.00333333 |
| Title of publication | Selective anion encapsulation by a metalated cryptophane with a pi-acidic interior. |
| Authors of publication | Fairchild, Robert M.; Holman, K. Travis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Journal issue | 47 |
| Pages of publication | 16364 - 16365 |
| a | 16.672 ± 0.003 Å |
| b | 31.875 ± 0.006 Å |
| c | 16.47 ± 0.003 Å |
| α | 90° |
| β | 105.04 ± 0.003° |
| γ | 90° |
| Cell volume | 8453 ± 3 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1545 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178754 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/08. |
4100885.cif |
| 125838 | 2014-10-25 | cif/4/10/ (saulius@kolibris) Redepositing 10.1021/ja055560i data with full bibliographies and full crystallographic experiment metadata. |
4100885.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100885.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. |
4100885.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4100885.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/' |
4100885.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100885.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. |
4100885.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) |
4100885.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.