Crystallography Open Database

Information card for entry 4314916

Preview

Coordinates	4314916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H0 N3 O S16 Zn8
Calculated formula	C105 N3 O S16 Zn8
SMILES	[Zn]12([S]([Zn]34[S]([Zn]5([S]([Zn]6([S]2c2ccccc2)[S]([Zn]2([S]([Zn]7([S]1c1ccccc1)[S]([Zn]([S]3c1ccccc1)([S]([Zn]([S]2c1ccccc1)([S]5c1ccccc1)S467)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)[OH2].Nc1cc2nc3c(cc2cc1C)cc(c(N)c3)C
Title of publication	Combination of a Fluorescent Dye and a Zn-S Cluster and Its Biological Application as a Stain for Bacteria
Authors of publication	Jingli Xie; Siyu Cao; David Good; Mingqian Wei; Xiaoming Ren
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1319 - 1321
a	27.752 ± 0.009 Å
b	25.752 ± 0.008 Å
c	33.771 ± 0.011 Å
α	90°
β	103.656 ± 0.005°
γ	90°
Cell volume	23453 ± 13 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.3798
Residual factor for significantly intense reflections	0.164
Weighted residual factors for significantly intense reflections	0.38
Weighted residual factors for all reflections included in the refinement	0.4952
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179229 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/49.	4314916.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314916.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314916.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' ) &	4314916.cif
8059	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314916 via cif-deposit CGI script.	4314916.cif