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Information card for entry 2101474
Preview
| Coordinates | 2101474.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C8 H17 N O2 |
|---|---|
| Calculated formula | C8 H17 N O2 |
| Title of publication | Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~ |
| Authors of publication | Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 2 |
| Pages of publication | 357 - 368 |
| a | 5.753 ± 0.002 Å |
| b | 7.498 ± 0.003 Å |
| c | 10.649 ± 0.004 Å |
| α | 105.71 ± 0.03° |
| β | 93.64 ± 0.03° |
| γ | 97.63 ± 0.03° |
| Cell volume | 435.9 ± 0.3 Å3 |
| Cell temperature | 15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Goodness-of-fit parameter for significantly intense reflections | 2.703 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278247 (current) | 2022-09-28 | cod/ Added an explicit space group operation list based on the provided space group symbols and updated space group information using the 'cif_filter' program. |
2101474.cif |
| 190732 | 2017-01-19 | cif/2/ (antanas@echidna.ibt.lt) Adding the _atom_site_type_symbol data item in entries 2003351, 2003494, 2003495, 2003544, 2003819, 2003822, 2003823, 2003851, 2003860, 2003902, 2004241, 2004357, 2004420, 2005017, 2005160, 2005318, 2005319, 2005686, 2005806, 2006025, 2006084, 2006119, 2006347, 2006449, 2006517, 2006518, 2007122, 2007316, 2007317, 2009437, 2009483, 2009484, 2009485, 2010007, 2010230, 2010285, 2010313, 2010331, 2010433, 2100766, 2100836, 2101474, 2101475, 2105558. |
2101474.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2101474.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2101474.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2101474.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2101474.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2101474.cif |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2101474.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2101474.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. |
2101474.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2101474.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2101474.cif |
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Users of the data should acknowledge the original authors of the
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