Crystallography Open Database

Information card for entry 1551892

Preview

Coordinates	1551892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H80 Fe4 N3 S4 Te4
Calculated formula	C48 H80 Fe4 N3 S4 Te4
SMILES	c1(ccccc1)S[Fe]12345[Fe]6789(Sc%10ccccc%10)[Te]1[Fe]1%1037(Sc3ccccc3)[Fe]48([Te]26)(Sc2ccccc2)([Te]51)[Te]9%10.C([N+](CC)(CC)CC)C.CC[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
Title of publication	Insights from 125Te and 57Fe Nuclear Resonance Vibrational Spectroscopy: a [4Fe-4Te] Cluster from Two Points of View
Authors of publication	Wittkamp, Florian; Mishra, Nakul; Wang, Hongxin; Wille, Hans-Christian; Steinbrügge, René; Kaupp, Martin; Cramer, Stephen P.; Apfel, Ulf-Peter; Pelmenschikov, Vladimir
Journal of publication	Chemical Science
Year of publication	2019
a	25.0146 ± 0.0009 Å
b	39.6995 ± 0.0013 Å
c	12.18 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	12095.6 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
278190 (current)	2022-09-26	cif/1 Fixing Z values and formulae	1551892.cif
216539	2019-06-26	cif/ Adding structures of 1551892 via cif-deposit CGI script.	1551892.cif