Crystallography Open Database

Information card for entry 4327381

Preview

Coordinates	4327381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H142 Cu6 N28 O16 S6
Calculated formula	C114 H142 Cu6 N28 O16 S6
SMILES	C1(=[N](/N=C/c2c(cccc2)O)[Cu]234[S]5C(=[N](/N=C/c6c(O)cccc6)[Cu]673[S]1[Cu]134[N](/N=C/c4c(O)cccc4)=C(Nc4ccccc4)[S]2[Cu]243[N](/N=C/c3c(O)cccc3)=C(Nc3ccccc3)[S]1[Cu]134[N](=C(Nc4ccccc4)[S]2[Cu]573[N](/N=C/c2c(O)cccc2)=C(Nc2ccccc2)[S]61)/N=C/c1c(cccc1)O)Nc1ccccc1)Nc1ccccc1.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Functionalized Thiosemicarbazone Clusters of Copper(I) and Silver(I)
Authors of publication	Laura J. Ashfield; Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4121 - 4123
a	14.028 ± 0.0002 Å
b	15.2917 ± 0.0002 Å
c	29.57 ± 0.0003 Å
α	90°
β	90.2636 ± 0.0006°
γ	90°
Cell volume	6343.05 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for all reflections included in the refinement	0.0334
Goodness-of-fit parameter for all reflections included in the refinement	1.0538
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4327381.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327381.cif
61152	2012-06-25	cif/ Adding structures of 4327381 via cif-deposit CGI script.	4327381.cif