Crystallography Open Database

Information card for entry 7215674

Preview

Coordinates	7215674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H458 Cl29 Dy25 Mn2 O364
Calculated formula	C96 H158 Cl5 Dy25 Mn2 O184
SMILES	[C@@H]1(O)[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]1[OH][Dy]1678([OH2])([OH2])[O]5[Dy]59%10%11%12([OH2])[O]4%13[Dy]4%14%15%16%17([OH2])[O]3[Dy]3%18%19([OH2])([OH]2)(OC(=[O]%15)C)[O]2[C@@H]%15[C@H]([OH]3)[C@H]3[C@@H]%20[O]%21[Dy]%22([OH]3)([OH2])([OH2])([OH2])([OH2])[OH][C@H]3[C@H]%23[O]%22[Dy]%22%21([OH2])([OH2])([OH2])[OH][C@@H]%20[C@H]%15[OH][Dy]2%15([OH]4%18)([O]=C(C)O%19)([OH2])([OH2])[OH][C@H]2[C@H](O)[C@@H]4[C@H]%18[C@H]([C@H]2[O]%16%15)[O]2%17[Mn]%13([OH2])([OH2])([OH2])[O]%139[C@@H]9[C@@H]%15[C@H]%16[C@@H](O)[C@H]%17[C@@H]9[O]9[Dy]2%19%20%13([OH2])([OH]5%14)[O]%18[Dy]25%13([OH2])([OH]4)(OC(=[O]%20)C)[O]4[C@@H]%14[C@@H]([OH]2)[C@H]2[C@@H]%18[O]%20[Dy]%21([OH2])([OH2])([OH2])([OH2])([OH]2)[OH][C@H]2[C@H]%24[O]%21[Dy]%20([OH2])([OH2])([OH2])([OH][C@@H]%18[C@H]%14[OH][Dy]49([OH]%17)([OH]5%19)([O]=C(C)O%13)([OH2])[OH2])[OH][C@H]%24[C@@H]4[OH][Dy]59%13%14([OH2])([OH2])[O]%17[C@H]4[C@@H]2[OH][Dy]24%18%17([OH2])([O]=C(C)O5)[O]5[C@@H]%17[C@@H]([OH]2)[C@H](O)[C@@H]2[C@@H]%19[C@H]%17[O]%17%20[Dy]%21%24%25%26%27([OH2])[O]%19[Dy]%19%28%29([OH2])([OH2])([OH]2)[OH][C@@H]([C@@H]%23[OH]%22)[C@@H]2[C@@H]3[OH][Dy]3([OH2])([O]2%19)([OH]%25%28)([O]=C(C)O%27)(OC(C)=[O]%29)[O]%24[C@@H]2[C@@H]([OH]3)[C@H](O)[C@@H]3[C@@H]%19[C@H]2[O]2%21[Dy]%21%22%23%24%25([OH2])[O]%19[Dy]%19%27%28([OH2])([OH2])([OH]3)[OH][C@@H]3[C@@H]%29[C@@H]([C@@H]%30[C@H]%31[O]%32[Dy]%33([OH2])([OH2])([OH2])([OH2])([OH]%30)[OH][C@@H]%30[C@@H]%34[O]%33[Dy]%32([OH2])([OH2])([OH2])([OH][C@@H]3%31)[OH][C@@H]%34[C@@H]([OH]1)[C@H]1[C@H]%30[OH][Dy]([O]61)([O]%10%15)([OH]%16)([OH]7%11)(OC(=[O]%12)C)([O]=C(O8)C)[OH2])[OH][Dy]1([OH2])([O]%27%29)([OH]%23%28)([O]=C(C)O%25)(OC(C)=[O]%19)[O]%22[C@@H]3[C@@H]([OH]1)[C@H](O)[C@@H]([OH]9)[C@@H]1[C@H]3[O]%21([Mn]2%20([OH2])([OH2])[OH2])[Dy]5%17([O]1%13)([OH]%14%18)([OH]%26%24)(OC(=[O]4)C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Dy]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Title of publication	Myo-inositol supported heterometallic Dy24M2 (M = Ni, Mn) cages
Authors of publication	Liu, Da-Peng; Peng, Jun-Bo; Lin, Xin-Ping; Huang, Que; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	25
Pages of publication	5527
a	25.525 ± 0.0011 Å
b	25.525 ± 0.0011 Å
c	34.3906 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	19404.5 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.2094
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
180487 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56.	7215674.cif
116169	2014-06-07	cif/ Updating files of 7215673, 7215674 Original log message: Adding full bibliography for 7215673--7215674.cif.	7215674.cif
112660	2014-05-03	cif/ Adding structures of 7215673, 7215674 via cif-deposit CGI script.	7215674.cif