Crystallography Open Database

Information card for entry 5000302

Preview

Coordinates	5000302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Mn3 N4 O14
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 F_obs	No

Version history

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