Crystallography Open Database

Information card for entry 4318153

Preview

Coordinates	4318153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H39 Cl N4 O5 S2 Zn
Calculated formula	C26 H39 Cl N4 O5 S2 Zn
SMILES	[Zn]123([S](CC)CC[N]2(CC[S]1CC)Cc1[n]3c(NCC(C)(C)C)ccc1)Oc1ccc(cc1)C#N.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis and Characterization of Mononuclear Zinc Aryloxide Complexes Supported by Nitrogen/Sulfur Ligands Possessing an Internal Hydrogen Bond Donor
Authors of publication	Dewain K. Garner; Russell A. Allred; Kyle J. Tubbs; Atta M. Arif; Lisa M. Berreau
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3533 - 3541
a	15.2217 ± 0.0002 Å
b	9.6944 ± 0.0002 Å
c	20.6876 ± 0.0004 Å
α	90°
β	97.0568 ± 0.0007°
γ	90°
Cell volume	3029.65 ± 0.09 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179261 (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 4/31/81.	4318153.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318153.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318153.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' ) &	4318153.cif
14441	2011-03-10	../uploads/cif-deposit/cod/cif Adding structures of 4318153 via cif-deposit CGI script.	4318153.cif