Crystallography Open Database

Information card for entry 4300064

Preview

Coordinates	4300064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H64 Br Cl4 Mo3 N3 P6 S13
Calculated formula	C74 H64 Br Cl4 Mo3 N3 P6 S13
SMILES	[Mo]1234567([Mo]8%10%11%12%13([S]3[S]4%10)([Mo]%14%16%171([S]28)([S]%11[S]%12%14)([S]5[S]6%16)SP(=NP(=[S]%17)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)SP(=NP(=[S]%13)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)SP(=NP(=[S]7)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].C(Cl)Cl.C(Cl)Cl
Title of publication	Reactivity of the [Mo3(μ3-S)(μ2-S2)3Br6]2- Anion toward the Imidodiphosphinochalcogenido Ligands [N(QPPh2)2]- (Q = S, Se): Synthesis and Characterization of [Mo3(μ3-S)(μ2-S2)3{N(QPPh2)2}3]Br
Authors of publication	Virginie Béreau; Christopher G. Pernin; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	854 - 856
a	13.309 ± 0.004 Å
b	24.971 ± 0.008 Å
c	26.206 ± 0.008 Å
α	90°
β	93.57 ± 0.006°
γ	90°
Cell volume	8692 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.503
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
120081 (current)	2014-07-12	Adding DOIs to range 4/30 structures.	4300064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300064.cif
19561	2011-05-20	cif/4 Updated CIFs and mysql data for Issue 5 of Inorg. Chem. 2000 files	4300064.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' ) &	4300064.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.	4300064.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.	4300064.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.	4300064.cif
121	2008-02-17	14 files corrected. File 4000094.cif needs to be splitted into two. Email Salius about this	4300064.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/'	4300064.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300064.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.	4300064.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)	4300064.cif