Crystallography Open Database

Information card for entry 1514615

Preview

Coordinates	1514615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C182 H353 Fe10 N51 O90 Yb10
Calculated formula	C140 H286 Fe10 N30 O90 Yb10
SMILES	[Yb]123456([O]7[Fe]89%10%11[O]%12[Yb]%13%14%15%16([O]%17[Fe]%18%19%20([O]%21[Yb]%22%23%24%25([O]%26[Fe]%27%28%29([O]%30[Yb]%31%32%33%34([O]%35[Fe]%36%37%38([O]%39[Yb]%40%41%42%43([O]%44[Fe]%45%46%47([O]%48[Yb]%49%50%51%52([O]%53[Fe]%54%55%56([O]%57[Yb]%58%59%60%61([O]%62[Fe]%63%64%65([O]%66[Yb]%67%68%69%70([O]%71[Fe]%72%73%74([O]%75[Yb]%76%77%78%79([O]%80[Fe]%81%82%83([O]%84[Yb]%85%86%87%88([O]%89[Fe]%90%91([O]1CC[N]6(C[C@H]([OH]2)C)CC7)([O]3CC[N]%91(CC%89)C[C@H](O%90)C)[O]%85CC[N]%88(CC%84)C[C@@H]([OH]%86)C)([O]%81CC[N]%83(CC%80)C[C@@H](O%82)C)[O]=N(=O)O%87)[O]%76CC[N]%79(CC%75)C[C@H]([OH]%77)C)([O]%72CC[N]%74(CC%71)C[C@H](O%73)C)[O]=N(=O)O%78)[O]%67CC[N]%70(CC%66)C[C@@H]([OH]%69)C)([O]%63CC[N]%65(CC%62)C[C@@H](O%64)C)[O]=N(=O)O%68)[O]%58CC[N]%61(CC%57)C[C@H]([OH]%59)C)([O]%54CC[N]%56(CC%53)C[C@H](O%55)C)ON(=[O]%60)=O)[O]%49CC[N]%52(CC%48)C[C@@H]([OH]%50)C)([O]%45CC[N]%47(CC%44)C[C@@H](O%46)C)[O]=N(=O)O%51)[O]%40CC[N]%43(CC%39)C[C@H]([OH]%41)C)([O]%36CC[N]%38(CC%35)C[C@H](O%37)C)[O]=N(=O)O%42)[O]%31CC[N]%34(CC%30)C[C@@H]([OH]%32)C)([O]%27CC[N]%29(CC%26)C[C@@H](O%28)C)[O]=N(=O)O%33)[O]%22CC[N]%25(CC%21)C[C@H]([OH]%23)C)([O]%18CC[N]%20(CC%17)C[C@H](O%19)C)[O]=N(=O)O%24)[O]%13CC[N]%16(CC%12)C[C@@H]([OH]%14)C)([O]8CC[N]%11(CC[O]59)C[C@@H](O%10)C)ON(=[O]%15)=O)[O]=N(=O)O4
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	16.553 ± 0.0012 Å
b	20.5964 ± 0.0013 Å
c	21.1312 ± 0.0016 Å
α	108.791 ± 0.005°
β	101.118 ± 0.006°
γ	95.993 ± 0.005°
Cell volume	6583.9 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
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.	1514615.cif
110199	2014-04-18	cif/ Adding structures of 1514611, 1514612, 1514613, 1514614, 1514615, 1514616 via cif-deposit CGI script.	1514615.cif