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Information card for entry 4000300
Preview
| Coordinates | 4000300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD |
| Common name | 02189a |
|---|---|
| Formula | C H7 N O8 P2 Sc |
| Calculated formula | C H7 N O8 P2 Sc |
| Title of publication | Hydrothermal synthesis and structural characterization of four scandium phosphate frameworks |
| Authors of publication | Bull, I.; Young, V.; Teat, S. J.; Peng, L.; Grey, C. P.; Parise, J. B. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2003 |
| Journal volume | 15 |
| Pages of publication | 3818 - 3825 |
| a | 9.4111 ± 0.0015 Å |
| b | 9.1066 ± 0.0015 Å |
| c | 9.695 ± 0.0015 Å |
| α | 90° |
| β | 117.272 ± 0.003° |
| γ | 90° |
| Cell volume | 738.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282548 (current) | 2023-04-10 | cif/ Removed the '_amcsd_database_code' data item from multiple entries since the values were outdated and no longer relevant. |
4000300.cif |
| 282068 | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop. |
4000300.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
4000300.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000300.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4000300.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000300.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4000300.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. |
4000300.cif |
| 1212 | 2010-06-10 | cif/ Inserting AMCSD numbers for the automatically recognised series 1, 2, 4, 5 and 8 CIFs. |
4000300.cif |
| 1084 | 2010-04-11 | cif/{4,8}/ Merging bibliography and pressure data into 3 series 4 and 3 series 8 CIFs from AMCSD-resynchronisation-2009.06.24/. |
4000300.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. |
4000300.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4000300.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/' |
4000300.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4000300.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. |
4000300.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) |
4000300.cif |
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Users of the data should acknowledge the original authors of the
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