Crystallography Open Database

Information card for entry 4124876

Preview

Coordinates	4124876.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C132 H210 Cl6 Mn19 N66 O54
Calculated formula	C132 H210 Cl6 Mn19 N66 O54
SMILES	[n]12[Mn]3456[O]7([Mn]89%10%11[OH]%12[Mn]%13%14%15%16[OH]%17[Mn]%18%19%20%21[O]%22%23Cn%24c(C)cc(C)[n]%24[Mn]%24%25%22([O]%22%26Cn%27c(C)cc([n]%27[Mn]%27%28%22([n]%22n(c(cc%22C)C)C[O]%24%27)[N](=N#N)[Mn]%22%24%27%29[OH]%30[Mn]%31%32%33([O]%34%35Cn%36c(C)cc(C)[n]%36[Mn]%36%37%34([O]%34%38Cn%39c(C)cc([n]%39[Mn]%39%40%34([n]%34n(c(cc%34C)C)C[O]%36%39)[N](=N#N)[Mn]%34%36%39([OH]8[Mn]%38([OH]%13%31)([O]%40%36Cn8c(C)cc(C)[n]%348)([OH]%10%15)[OH]%33%37)[O]89Cn9c(C)cc([n]9[Mn]978([n]7n(c(cc7C)C)C[O]%399)[N]5=N#N)C)C)[N](=N#N)[Mn]57%35([n]8n(c(C)cc8C)C[O]%27%325)[n]5n(c(cc5C)C)C[O]%297)[OH]%14[Mn]%17%26%30([O]%28%24Cn5c(C)cc(C)[n]%225)[OH]%21%25)C)[N](=N#N)[Mn]578%23[n]9n(c(C)cc9C)C[O]%197[Mn]79%10([N](=N#N)[Mn]%13%14%15([n]%17n(c(cc%17C)C)C[O]4%13)[O]3(Cn3c(C)cc([n]%143)C)[Mn]%12([OH]%187)([O]%10%15Cn3c(C)cc(C)[n]93)([OH]%16%20)[OH]6%11)[O]8Cn3[n]5c(C)cc3C)Cn2c(C)cc1C.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
Title of publication	Hierarchical Assembly of a {Mn(II)15Mn(III)4} Brucite Disc: Step-by-Step Formation and Ferrimagnetism.
Authors of publication	Deng, Yong-Kai; Su, Hai-Feng; Xu, Jia-Heng; Wang, Wen-Guang; Kurmoo, Mohamedally; Lin, Shui-Chao; Tan, Yuan-Zhi; Jia, Jiong; Sun, Di; Zheng, Lan-Sun
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	4
Pages of publication	1328 - 1334
a	35.95 ± 0.006 Å
b	35.95 Å
c	13.522 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	15135 ± 3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.2127
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.2186
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124876.cif
264242	2021-04-16	cif/4 Fixing some Z values and formulae	4124876.cif
175783	2016-02-04	cif/ Updating files of 4124876 Original log message: Adding full bibliography for 4124876.cif.	4124876.cif
175102	2016-01-27	cif/ Adding structures of 4124876 via cif-deposit CGI script.	4124876.cif