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Information card for entry 5000302
Preview
Coordinates | 5000302.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H32 Mn3 N4 O14 |
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Calculated formula | C29.996 H32 Mn3 N4 O13.996 |
Title of publication | Towards a synthetic model of the photosynthetic water oxidizing complex: [Mn~3~O~4~(O~2~CMe)~4~(bpy)~2~] containing the [Mn^IV^~3~(μ-O)~4~]^4+^ core |
Authors of publication | Bhaduri, Sumit; Pink, Maren; Christou, George |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2002 |
Journal issue | 20 |
Pages of publication | 2352 - 2353 |
a | 16.059 ± 0.005 Å |
b | 15.377 ± 0.004 Å |
c | 14.872 ± 0.003 Å |
α | 90° |
β | 101.648 ± 0.016° |
γ | 90° |
Cell volume | 3597.1 ± 1.7 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0692 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1223 |
Weighted residual factors for all reflections included in the refinement | 0.1339 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178215 (current) | 2016-03-16 | cif/5/00/ (antanas@echidna.ibt.lt) Adding full bibliography for entry 5000302. |
5000302.cif |
176451 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 5. |
5000302.cif |
120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
5000302.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000302.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' ) & |
5000302.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. |
5000302.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. |
5000302.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/' |
5000302.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000302.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. |
5000302.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) |
5000302.cif |
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Users of the data should acknowledge the original authors of the
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