Crystallography Open Database

Information card for entry 1515479

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Coordinates	1515479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130 H212 Dy6 Mn12 N8 O99
Calculated formula	C128 H137 Dy6 Mn12 N8 O71
SMILES	[Dy]1234567(Oc8c(cc(cc8C=O)C)C=[O]6)[O]68[Dy]9%10%11%12%13%14[O]%15[Mn]%16%17%18%19[O]%20%21[Mn]%22%23%24([O]1[Mn]1%256%20[O]6[Dy]%20%26%27%28%29([O]1[Dy]1%30%31%32%33%34[O]%23[Mn]%23%35(O%24)(Oc%24c(cc(cc%24C=O)C)C=[N]%35CC[O]%23[Dy]%23%24%35([O]%17%22)([O]%18%30)([O]%32[Mn]%17%18(Oc%22c(cc(cc%22C=O)C)C=[N]%18CC[O]%23%17)([O]%33C(=[O][Mn]%17%18%22([O]1[Mn]1%216([O]%10[Dy]6%10%21([O]%161)([O]%12[Mn]1%12(Oc%16c(cc(cc%16C=O)C)C=[N]%12CC[O]61)([O]=C(O%21)C)[O]%14C(=[O][Mn]168(Oc8c(cc(cc8C=O)C)C=[N]6CC[O]41)[O]%25C(=[O]%28)C)C)([O]1[Mn]4%15(Oc6c(cc(cc6C=O)C)C=[N]4CC1)([O]%19C(=[O]%24)C)[O]=C([O]%13[Mn]14([O]3%11)(Oc3c(cc(cc3C=O)C)C=[N]4CC[O]51)[O]=C(O7)C)C)Oc1c(cc(cc1C=O)C)C=[O]%10)O%17)Oc1c(cc(cc1C=O)C)C=[N]%22CC[O]%26%18)C)[O]=C(O%35)C)OC)[O]=C([O]%34[Mn]13([O]%20%31)(Oc4c(cc(cc4C=O)C)C=[N]3CC[O]%271)[O]=C(O%29)C)C)OC)[O]29
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	19.7904 ± 0.0005 Å
b	21.4477 ± 0.0004 Å
c	26.7375 ± 0.0006 Å
α	95.344 ± 0.001°
β	97.864 ± 0.001°
γ	115.293 ± 0.001°
Cell volume	10017.8 ± 0.4 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	0.0746
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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.	1515479.cif
111827	2014-04-28	cif/ Adding structures of 1515478, 1515479, 1515480 via cif-deposit CGI script.	1515479.cif