Crystallography Open Database

Information card for entry 1515480

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Coordinates	1515480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H198 Mn12 N8 O90 Y6
Calculated formula	C127 H131 Mn12 N8 O71 Y6
SMILES	[Y]123456([O]7[Mn]89%10%11[O]%12%13[Mn]%14%15%167[O]7[Y]%17%18%19%20([O]%21[Mn]%22%23%24%12[O]%12[Y]%25%26%27%28([O]%17[Mn]%17%29%13%12[O]%14[Y]%12%13%14%30([O]%15[Y]%15%31%32%33([O]%10[Mn]%10%34(O%11)(Oc%11c(cc(cc%11C=O)C)C=[N]%34CC[O]%10[Y]%10%11([O]9%22)([O]%23%15)([O]%31[Mn]9%15(Oc%22c(cc(cc%22C=O)C)C=[N]%15CC[O]%109)[O]=C(O%11)C)([O]=C([O]%24[Mn]9%10%21(Oc%11c(cc(cc%11C=O)C)C=[N]%10CC[O]%259)OC(=[O]%19)C)C)[OH2])[O]=C(O%33)C)([O]%17[Mn]9%10(O%29)(Oc%11c(cc(cc%11C=O)C)C=[N]%10CC[O]%139)[O]=C(O%32)C)[O]%12[Mn]9%10(Oc%11c(cc(cc%11C=O)C)C=[N]%10CC[O]%149)[O]=C(O%30)C)([O]=C([O]%16[Mn]9%107(Oc7c(cc(cc7C=O)C)C=[N]%10CC[O]39)OC(=[O]%20)C)C)[OH]C)([O]%18[Mn]37(Oc9c(cc(cc9C=O)C)C=[N]7CC[O]%263)[O]=C(O%28)C)Oc3c(cc(cc3C=O)C)C=[O]%27)([O]18)[O]2[Mn]12(Oc3c(cc(cc3C=O)C)C=[N]2CC[O]41)[O]=C(O6)C)Oc1c(cc(cc1C=O)C)C=[O]5
Title of publication	Symmetry related [DyIII6MnIII12] cores with different magnetic anisotropies
Authors of publication	Liu, Jun-Liang; Guo, Fu-Sheng; Meng, Zhao-Sha; Zheng, Yan-Zhen; Leng, Ji-Dong; Tong, Ming-Liang; Ungur, Liviu; Chibotaru, Liviu F.; Heroux, Katie J.; Hendrickson, David N.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	7
Pages of publication	1268
a	19.8997 ± 0.0009 Å
b	21.3603 ± 0.0011 Å
c	26.7219 ± 0.0012 Å
α	95.001 ± 0.001°
β	97.626 ± 0.001°
γ	115.09 ± 0.001°
Cell volume	10064.7 ± 0.8 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	0.2029
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2224
Weighted residual factors for all reflections included in the refinement	0.271
Goodness-of-fit parameter for all reflections included in the refinement	0.855
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1515480.cif
111827	2014-04-28	cif/ Adding structures of 1515478, 1515479, 1515480 via cif-deposit CGI script.	1515480.cif