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Information card for entry 7050321
Preview
| Coordinates | 7050321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4,7,10,13,16-hexaazacyclooctadecane-dihydrogentriiodide- dihydrogeniodide |
|---|---|
| Chemical name | 1,4,7,10,13,16-hexaazacyclooctadecane-dihydrogentriiodide-dihydrogeniodide |
| Formula | C12 H34 I8 N6 |
| Calculated formula | C12 H34 I8 N6 |
| Title of publication | Anion Binding to Azamacrocycles: Synthesis and X-ray Crystal Structures of Halide Adducts of [12]aneN~4~ and [18]aneN~6~ |
| Authors of publication | Warden, Andrew C.; Warren, Mark; Spiccia, Leone; Hearn, Milton T. W. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2004 |
| Journal volume | 28 |
| Journal issue | 9 |
| Pages of publication | 1160 - 1167 |
| a | 8.1626 ± 0.0002 Å |
| b | 22.7532 ± 0.0005 Å |
| c | 8.2545 ± 0.0002 Å |
| α | 90° |
| β | 92.97 ± 0.001° |
| γ | 90° |
| Cell volume | 1531.01 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190835 (current) | 2017-01-23 | cif/7/05/03/ (antanas@echidna.ibt.lt) Updating bibliography in entries 7050317, 7050318, 7050319, 7050320, 7050321. |
7050321.cif |
| 190834 | 2017-01-23 | cif/7/05/03/ (antanas@echidna.ibt.lt) Merging entries 7050317, 7050318, 7050319, 7050320, 7050321 with their original data file. |
7050321.cif |
| 180057 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/03. |
7050321.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7050321.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050321.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7050321.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. |
7050321.cif |
| 904 | 2009-11-23 | cif/ Adding a loop with _atom_site_label and _atom_site_fract_{x,y,z} tags, adn with "?" as their values, to all COD CIFs that lacked atomic coodrinates: find ? -name \*.cif \ | xargs -n1 -iX \ bash -c 'if [ $(cif_filter X | wc -l) -eq 0 ]; \ then \ echo -e "loop_\n_atom_site_label\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n? \ ? ? ?" >> X; \ ( set -x; vcif -l 2048 X ); \ fi' This "cosmetic" change makes it easier to process COD CIFs with scripts that pick only datablocks with atomic coordinates for processing (such as cif_fitler). |
7050321.cif |
| 153 | 2008-02-23 | 20 files corrected. |
7050321.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/' |
7050321.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050321.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. |
7050321.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) |
7050321.cif |
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