Crystallography Open Database

Information card for entry 1572468

Preview

Coordinates	1572468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H88 Cu4 F8 O P8 S
Calculated formula	C103 H94 Cu4 F12 O P10 S
SMILES	C1[P](c2ccccc2)(c2ccccc2)[Cu]23S45[Cu]2([P]1(c1ccccc1)c1ccccc1)[P](C[P](c1ccccc1)(c1ccccc1)[Cu]15[P](C[P](c2ccccc2)(c2ccccc2)[Cu]41[P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cu site differentiation in tetracopper(i) sulfide clusters enables biomimetic N<sub>2</sub>O reduction.
Authors of publication	Alayoglu, Pinar; Rathnayaka, Suresh C.; Chang, Tieyan; Wang, SuYin Grass; Chen, Yu-Sheng; Mankad, Neal P.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13668 - 13675
a	27.1837 ± 0.0008 Å
b	16.4148 ± 0.0005 Å
c	23.8408 ± 0.0006 Å
α	90°
β	110.577 ± 0.001°
γ	90°
Cell volume	9959.4 ± 0.5 Å³
Cell temperature	77.15 K
Ambient diffraction temperature	77.15 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294364 (current)	2024-09-04	cif/ Adding structures of 1572466, 1572467, 1572468 via cif-deposit CGI script.	1572468.cif