Crystallography Open Database

Information card for entry 1571521

Preview

Coordinates	1571521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C206 H150 Cl4 Cu22 F24 P8 Se16.01
Calculated formula	C206 H150 Cl4 Cu22 F24 P8 Se16
SMILES	c1c(cccc1)[Se]12[Cu]345678[Cu]9%10%11%12%13[Cu]14([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)([Se]%11c1ccccc1)[Se]18([Cu]48%11%14%153[Cu]3%16%17%18%19%20%21%22%2369[Cu]69%24%25%26%27[Cu]%28%29%30253[Se]23%10%16[Cu]5%29([P](c%10ccc(cc%10)F)(c%10ccc(cc%10)F)c%10ccc(cc%10)F)([Se]9%28c9ccccc9)[Cu]9%10%16%28%17%24%302[Cu]2%17%12%183([P](c3ccc(cc3)F)(c3ccc(cc3)F)c3ccc(cc3)F)[Cu]3%12%18%24%29%20[Cu]%20%30%31%32%33%34[Cu]%35%36%37%38%39%40[Cu]%41%42%43%44%45[Se]%46%47%486[Cu]6%49([P](c%50ccc(cc%50)F)(c%50ccc(cc%50)F)c%50ccc(cc%50)F)[Se]59(c5ccccc5)[Cu]5%10%35%466([Cu]69%21%26%163%20%37%42%47([Se]3%10%30%43[Cu]%16%32([P](c%20ccc(cc%20)F)(c%20ccc(cc%20)F)c%20ccc(cc%20)F)([Se]%18%31c%18ccccc%18)[Cu]%18%11%23%24%3363([Se]74%19%25[Cu]%27%45%489%10%18[P](c3ccc(cc3)F)(c3ccc(cc3)F)c3ccc(cc3)F)[Se]%15%16(c3ccccc3)[Cu]1%14([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)[Se]%138%222%12)[Se]%28%17%29%385)[Se]%39%49([Cu]%36%41([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)([Se]%44c1ccccc1)[Se]%34%40c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	An insight, at the atomic level, into the structure and catalytic properties of the isomers of the Cu<sub>22</sub> cluster.
Authors of publication	Zhou, Huimin; Yang, Tao; Deng, Huijuan; Yun, Yapei; Jin, Shan; Xiong, Lin; Zhu, Manzhou
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	21
Pages of publication	10318 - 10324
a	17.7264 ± 0.0014 Å
b	19.5316 ± 0.0015 Å
c	19.7763 ± 0.0013 Å
α	117.328 ± 0.005°
β	103.867 ± 0.006°
γ	98.797 ± 0.006°
Cell volume	5624.4 ± 0.9 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293182 (current)	2024-07-05	cif/ Updating files of 1571521, 1571522 Original log message: Adding full bibliography for 1571521--1571522.cif.	1571521.cif
291449	2024-05-02	cif/ Adding structures of 1571521, 1571522 via cif-deposit CGI script.	1571521.cif