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Information card for entry 4311291
Preview
| Coordinates | 4311291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H102 Cl6 Fe6 N6 O18 |
|---|---|
| Calculated formula | C90 H102 Cl6 Fe6 N6 O18 |
| SMILES | Cl[Fe]1234[N]5(CC[O]1[Fe]167([N](CC[O]1[Fe]189([N](CC[O]1[Fe]1%10%11([N](CC[O]1[Fe]1%12%13([N](CC[O]1[Fe]1%14([N](CC[O]21)(CC[O]%13%14)Cc1cccc2ccccc12)(Cl)[O]3CC5)(CC[O]%10%12)Cc1cccc2ccccc12)Cl)(CC[O]9%11)Cc1cccc2ccccc12)Cl)(CC[O]68)Cc1cccc2ccccc12)Cl)(CC[O]47)Cc1cccc2ccccc12)Cl)Cc1cccc2ccccc12.O.O.O.O.O.O |
| Title of publication | Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks, |
| Authors of publication | Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4372 - 4382 |
| a | 30.06 ± 0.003 Å |
| b | 30.06 ± 0.003 Å |
| c | 12.127 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 9490 ± 2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179151 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12. |
4311291.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. |
4311291.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311291.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311291.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. |
4311291.cif |
| 2786 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311291 via cif-deposit CGI script. |
4311291.cif |
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