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Information card for entry 4324061
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| Coordinates | 4324061.cif |
|---|---|
| Structure factors | 4324061.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | trans-6,13-diammonio-6,13-diethyl-1,8-diaza-4,11-diazoniocyclotetradecane perchlorate dihydrate |
|---|---|
| Formula | C14 H42 Cl4 N6 O18 |
| Calculated formula | C14 H42 Cl4 N6 O18 |
| Title of publication | The Potentially Hexadentate Isomeric Macrocycles trans- and cis-6,13-Diethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diamine and Their Cobalt(III) Complexes: Unexpected Conformational Behavior |
| Authors of publication | Paul V. Bernhardt; Karl A. Byriel; Colin H. L. Kennard; Philip C. Sharpe |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1996 |
| Journal volume | 35 |
| Pages of publication | 2045 - 2052 |
| a | 7.84 ± 0.001 Å |
| b | 13.6206 ± 0.0009 Å |
| c | 14.246 ± 0.001 Å |
| α | 77.141 ± 0.006° |
| β | 86.539 ± 0.009° |
| γ | 86.465 ± 0.009° |
| Cell volume | 1478.6 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for all reflections | 0.097 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Goodness-of-fit parameter for all reflections | 1.05 |
| Goodness-of-fit parameter for significantly intense reflections | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181931 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/32. |
4324061.cif 4324061.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4324061.cif 4324061.hkl |
| 179343 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40. |
4324061.cif 4324061.hkl |
| 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. |
4324061.cif 4324061.hkl |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4324061.cif 4324061.hkl |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324061.cif 4324061.hkl |
| 34320 | 2012-02-24 | hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory. |
4324061.cif 4324061.hkl |
| 24337 | 2011-08-19 | ../uploads/cif-deposit/cod/hkl Adding Fobs of 4324061 via cif-deposit CGI script. |
4324061.cif 4324061.hkl |
| 24336 | 2011-08-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4324061 via cif-deposit CGI script. |
4324061.cif |
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