Crystallography Open Database

Information card for entry 7053695

Preview

Coordinates	7053695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 F3 N2 O18 Re3 S4
Calculated formula	C18 F3 N2 O18 Re3 S4
SMILES	[Re](Sc1sc(S[Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[n]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])n1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	A novel trinuclear Re(i) complex containing 1,3,4-thiadiazole-2,5-dithiolate: structural and spectroscopic properties
Authors of publication	Tzeng, Biing-Chiau; Wu, Ya-Ling; Lee, Gene-Hsiang; Peng, Shie-Ming
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	2
Pages of publication	199
a	9.2003 ± 0.0004 Å
b	16.578 ± 0.0008 Å
c	20.418 ± 0.001 Å
α	90°
β	101.307 ± 0.001°
γ	90°
Cell volume	3053.8 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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 all reflections	0.0509
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180090 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/36.	7053695.cif
96558	2014-01-29	cif/ Adding structures of 7053695 via cif-deposit CGI script.	7053695.cif