Crystallography Open Database

Information card for entry 1514614

Preview

Coordinates	1514614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H115 Fe4 N7 O27 S2 Yb2
Calculated formula	C56 H101 Fe4 N6 O24 S2 Yb2
SMILES	[Yb]123456([N]7(CC[O]1[Yb]189%10%11([N](CC[O]41)(CC[O]8[Fe]148%12[O]%13[Fe]%14%15%16([O]%17[Fe]%18%19%20([O]%21[Fe]%22%23([O]2CC7)([N](CC[O]5%22)(CC%21)C[C@H](C)O%23)[O]%19CC[N]%18(CC%17)C[C@@H](C)O%20)[O]%15CC[N]%14(CC%13)C[C@@H](C)O%16)[O]4CC[N]1(CC[O]%108)C[C@H](C)O%12)C[C@H](C)[OH]9)OS(=O)(=[O]%11)c1ccc(cc1)C)C[C@H](C)[OH]3)[O]=S(=O)(O6)c1ccc(cc1)C.[Yb]123456([N]7(CC[O]1[Yb]189%10%11([N](CC[O]41)(CC[O]8[Fe]148%12[O]%13[Fe]%14%15%16([O]%17[Fe]%18%19%20([O]%21[Fe]%22%23([O]2CC7)([N](CC[O]5%22)(CC%21)C[C@@H](C)O%23)[O]%19CC[N]%18(CC%17)C[C@H](C)O%20)[O]%15CC[N]%14(CC%13)C[C@H](C)O%16)[O]4CC[N]1(CC[O]%108)C[C@@H](C)O%12)C[C@@H](C)[OH]9)OS(=O)(=[O]%11)c1ccc(cc1)C)C[C@@H](C)[OH]3)[O]=S(=O)(O6)c1ccc(cc1)C
Title of publication	Ringing the changes in Feiii/Ybiii cyclic coordination clusters
Authors of publication	Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4354
a	14.449 ± 0.002 Å
b	24.951 ± 0.004 Å
c	23.76 ± 0.004 Å
α	90°
β	101.82 ± 0.002°
γ	90°
Cell volume	8384 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1173
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2615
Weighted residual factors for all reflections included in the refinement	0.2858
Goodness-of-fit parameter for all reflections included in the refinement	1.293
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514614.cif
110199	2014-04-18	cif/ Adding structures of 1514611, 1514612, 1514613, 1514614, 1514615, 1514616 via cif-deposit CGI script.	1514614.cif