Crystallography Open Database

Information card for entry 1556576

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Coordinates	1556576.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cluster-1
Formula	C280 H378 O238 Yb42
Calculated formula	C280 H378 O238 Yb42
SMILES	[Yb]1234567(OC(=[O]4)C)[O]=Cc4cccc8[O](C)[Yb]9%10%11%12%13([O]1c48)[O]1[Yb]48%14%15([O]5C(=[O]4)C)([OH]6%12)([O]=C1C)[O]=C(C)[O]8[Yb]1456([O]3C(=[O]2)C)([OH]7%14)[O](C)c2cccc3c2[O]1[Yb]1278%12([O]=C3)([O]=C(O7)C)[O](C(=[O]2)C)[Yb]237%14%16([O]%17[Yb]%18%19([O]=C([O]4%18)C)([O]=C([O]8%19)C)([O]=C%17C)([O]=C(O9)C)([OH]12)[OH]5%12)[O]1[Yb]24589([O]=C1C)([O]=C(O6)C)[O](C(=[O]2)C)[Yb]126%12%17([O]%18[Yb]%19%20([O]=Cc%21cccc([O]7C)c%21[O]%16%20)([O]=C%18C)([O]4C(=[O]5)C)([O]=C(O%19)C)([OH]18)[OH]9%14)[O](C)c1cccc4c1[O]2[Yb]12578([O]=C4)(OC(=[O]1)C)[O](C(=[O]2)C)[Yb]1249%14([O]%16[Yb]%18%19([O]=C%16C)([O]=C([O]6%18)C)([O]=C([O]5%19)C)([O]=C(O3)C)([OH]27)[OH]8%17)[O](C)c2cccc3c2[O]1[Yb]12567([O]=C3)(OC(=[O]5)C)[O](C(=[O]1)C)[Yb]1358%16([O]%17[Yb]%18%19([O]=C%17C)([O]2C(=[O]%18)C)([O]=C([O]4%19)C)([O]=C(O%12)C)([OH]16)[OH]79)[O](C)c1cccc2c1[O]3[Yb]13467([O]=C2)([O]=C(O1)C)[O](C(=[O]3)C)[Yb]1239%12([O]%17[Yb]%18%19([O]=C%17C)([O]4C(=[O]%18)C)([O]=C([O]5%19)C)([O]=C(O%14)C)([OH]16)[OH]87)[O](C)c1cccc4c1[O]2[Yb]12567([O]=C4)([O]=C(O1)C)[O]1[Yb]48%14([O]=C([O]34)C)([O]=C1C)([O]=C(O%16)C)([OH]29)[O](C(=[O]8)C)[Yb]1234([O]5C(=[O]6)C)([OH]7%14)[O]=C(C)O[Yb]56789%14%16[O]=C(C)[O]5[Yb]5%17%18%19%20([O]%21[Yb]%22%23%24%25([O]=Cc%26cccc([O]4C)c%26[O]1%22)([O]=C%21C)(OC(=[O]%23)C)[O]1[Yb]4%21([O]=C([O]54)C)([O]2C(=[O]%21)C)([O]=C1C)([O]=C(O%12)C)([OH]3%24)[OH]%20%25)[O](C)c1cccc2c1[O]%17[Yb]134([O]=C2)([O]=C(O1)C)([O]7C(=[O]6)C)([OH]8%18)[O](C(=[O]4)C)[Yb]1245([O]9C(=[O]%14)C)([OH]3%16)[O]3[Yb]6789%12([O]=C3C)([O]=C(O%19)C)[O](C(=[O]6)C)[Yb]36%14%16%17([O]%18[Yb]%19%20([O]=Cc%21cccc([O]1C)c%21[O]2%20)([O]=C%18C)([O]7C(=[O]8)C)([O]=C(O%19)C)([OH]39)[OH]4%12)[O](C)c1cccc2c1[O]6[Yb]13467([O]=C2)(OC(=[O]1)C)[O](C(=[O]3)C)[Yb]12389([O]%12[Yb]%18%19([O]=C%12C)([O]=C([O]%14%18)C)([O]=C([O]7%19)C)([O]=C(O5)C)([OH]42)[OH]6%16)[O](C)c2cccc4c2[O]1[Yb]12567([O]=C4)(OC(=[O]2)C)[O](C(=[O]5)C)[Yb]245%12%14([O]%16[Yb]%18%19([O]=C%16C)([O]6C(=[O]%19)C)([O]=C([O]3%18)C)([O]=C(O%17)C)([OH]27)[OH]18)[O](C)c1cccc2c1[O]4[Yb]13467([O]=C2)([O]=C(O1)C)[O](C(=[O]4)C)[Yb]1248([O]=C(O%15)C)([O]%15[Yb]%16%17([O]=C%15C)([O]6C(=[O]%17)C)([O]=C([O]5%16)C)([O]=C(O9)C)([OH]72)[OH]3%14)[O](C)c2cccc5c2[O]1[Yb]2367([O]=C5)([O]=C(O2)C)([O]%11C(=[O]3)C)[O]2C(C)=[O][Yb]235([O]%10C(=[O]3)C)([O]=C([O]45)C)([O]=C(O%12)C)([OH]6%13)[OH]78
Title of publication	A 42-metal Yb(iii) nanowheel with NIR luminescent response to anions.
Authors of publication	Shi, Dongliang; Yang, Xiaoping; Xiao, Zhiyin; Liu, Xiaoming; Chen, Hongfen; Ma, Yanan; Schipper, Desmond; Jones, Richard A.
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	3
Pages of publication	1384 - 1388
a	16.5526 ± 0.0007 Å
b	32.2692 ± 0.0011 Å
c	32.7633 ± 0.0011 Å
α	103.703 ± 0.002°
β	102.725 ± 0.002°
γ	100.939 ± 0.002°
Cell volume	16034.9 ± 1.1 Å³
Cell temperature	190 ± 1 K
Ambient diffraction temperature	190 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1649
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	0.83
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
247767 (current)	2020-02-04	cif/ Updating files of 1556576 Original log message: Adding full bibliography for 1556576.cif.	1556576.cif
245185	2019-12-14	cif/ Adding structures of 1556576 via cif-deposit CGI script.	1556576.cif