Crystallography Open Database

Information card for entry 7119204

7119203 << 7119204 >> 7119205

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Coordinates	7119204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Fe2 O5 P S4
Calculated formula	C21 H17 Fe2 O5 P S4
SMILES	[Fe]12([Fe]3([S]1CC[S]23)([P](C(=S)SC)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Reduced thione ligation is preferred over neutral phosphine ligation in diiron biomimics regarding electronic functionality: a spectroscopic and computational investigation.
Authors of publication	Yen, Tao-Hung; He, Zong-Cheng; Lee, Gene-Hsiang; Tseng, Mei-Chun; Shen, Yu-Hsuan; Tseng, Tien-Wen; Liaw, Wen-Feng; Chiang, Ming-Hsi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	53
Journal issue	2
Pages of publication	332 - 335
a	9.4733 ± 0.0003 Å
b	25.2126 ± 0.0008 Å
c	10.1241 ± 0.0003 Å
α	90°
β	93.192 ± 0.001°
γ	90°
Cell volume	2414.35 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0353
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
189729 (current)	2017-01-01	cif/ Adding structures of 7119201, 7119202, 7119203, 7119204, 7119205 via cif-deposit CGI script.	7119204.cif