Crystallography Open Database

Information card for entry 1568206

Preview

Coordinates	1568206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C186 H324 Eu12 N48 O84
Calculated formula	C186 H324 Eu12 N48 O84
SMILES	C1C[N]23CC[N]45CC[N]67CC[N]81CC1=[O][Eu]9%10%11%12%13%14([N]%15%16CC[N]9(CC[N]%10(CC[N]%11(CC%15)CCC[N]9%10CC[N]%11%15CC[N]%17%18CC[N]%19(CC9)CC(=O)O[Eu]9%10%15%18%19([O]=C%10C[N]%15%18CC[N]%19(CC[N]%20%21CC[N]%22(CC%15)CC(=O)O[Eu]%18%19%21%22([O]=C%15C[N]%18%19CC[N]%21(CCC[N]%22%23CC[N]%24%25CC[N]%26%27CC[N]%28(CC%22)CC(=O)O[Eu]%22%23%25%27%28([O]=C(C%26)O[Eu]%23%25%26%27%28%29([N]%30%31CC[N]%23(CC[N]%25(CC[N]%26(CC%30)CCC[N]%23%25CC[N]%26%30CC[N]%32%33CC[N]%34(CC%23)CC(=O)O[Eu]%23%25%30%33%34([O]=C%25C[N]%30%33CC[N]%34(CC[N]%35%36CC[N]%37(CC%30)CC(=O)O[Eu]%33%34%36%37([O]=C%30C[N]%33%34CC[N]%36(CCC4)CC[N]4%37CC[N]%38(CC%33)CC(=O)O[Eu]%34%36%37%38(O%30)(OC(=O)C4)([OH2])[O]=C(C%32)O%23)(OC(=O)C%35)(O%25)[OH2])CCC[N]4%23CC[N]%25%30CC[N]%32%33CC[N]%34(CC4)CC(=O)O[Eu]%23%30%33%34(OC(=O)C%25)([O]=C(C%32)O%22)([OH2])OC(C%31)=[O]%27)(OC(=O)C%26)[OH2])CC(=O)O%29)CC(=O)O%28)[OH2])(OC(=O)C%24)[OH2])CC[N]4%22CC[N]%23(CC%18)CC(=O)O[Eu]%19%21%22%23(O%15)(OC(=O)C4)([OH2])[O]=C(C%17)O9)(OC(=O)C%20)(O%10)[OH2])CCC[N]49CC[N]%10%15CC[N]%17%18CC[N]%19(CC4)CC(=O)O[Eu]9%15%18%19(OC(=O)C%10)([O]=C(C%17)O[Eu]3578(O1)(OC(=O)C2)(OC(=O)C6)[OH2])([OH2])[O]=C(C%16)O%12)(OC(=O)C%11)[OH2])CC(=O)O%14)CC(=O)O%13)[OH2]
Title of publication	Chelating chloride using binuclear lanthanide complexes in water.
Authors of publication	Alexander, Carlson; Thom, James A.; Kenwright, Alan M.; Christensen, Kirsten E.; Sørensen, Thomas Just; Faulkner, Stephen
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	5
Pages of publication	1194 - 1204
a	28.5577 ± 0.0005 Å
b	15.9841 ± 0.0002 Å
c	39.9615 ± 0.0006 Å
α	90°
β	103.346 ± 0.0016°
γ	90°
Cell volume	17748.6 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.1305
Residual factor for significantly intense reflections	0.1126
Weighted residual factors for all reflections	0.3036
Weighted residual factors for significantly intense reflections	0.2713
Weighted residual factors for all reflections included in the refinement	0.3036
Goodness-of-fit parameter for all reflections included in the refinement	1.0191
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283154 (current)	2023-05-05	cif/ Updating files of 1568201, 1568202, 1568203, 1568204, 1568205, 1568206, 1568207 Original log message: Adding full bibliography for 1568201--1568207.cif.	1568206.cif
280050	2022-12-28	cif/ Adding structures of 1568201, 1568202, 1568203, 1568204, 1568205, 1568206, 1568207 via cif-deposit CGI script.	1568206.cif