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Information card for entry 8000006
Preview
Coordinates | 8000006.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H29 Cl Fe N8 O4 |
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Calculated formula | C18 H29 Cl Fe N8 O4 |
Title of publication | An Abrupt Spin Crossover FeII Complex Based on Homochiral Chain |
Authors of publication | Nicolas Bréfuel; Sergiu Shova; Jean-Pierre Tuchagues; Naohide Matsumoto |
Journal of publication | Chemistry Letters |
Year of publication | 2005 |
Journal volume | 34 |
Journal issue | 8 |
Pages of publication | 1092 |
a | 13.306 ± 0.003 Å |
b | 15.655 ± 0.003 Å |
c | 21.288 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4434.4 ± 1.5 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0983 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.0717 |
Weighted residual factors for all reflections included in the refinement | 0.0879 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
277875 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
8000006.cif |
211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000006.cif |
120070 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8. |
8000006.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8000006.cif |
5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
8000006.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. |
8000006.cif |
907 | 2009-11-23 | cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ | awk '{print $2}' \ | xargs perl -i -lpe "s/^(\s*)_(.*)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st | grep ^M | awk '{print $NF}' | sort | xargs -n1 vcif -l 2048 svn st | grep ^M | awk '{print $NF}' | sort | xargs -n1 cif_filter > /dev/null svn st $(pwd) \ | grep ^M \ | awk '{print $NF}' \ | sort \ | xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found. |
8000006.cif |
21 | 2008-01-26 | Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax. |
8000006.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/' |
8000006.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8000006.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. |
8000006.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) |
8000006.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.