Crystallography Open Database

Information card for entry 4348219

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Structure parameters

Formula	C12 H50 As6 Mn4 O23
Calculated formula	C12 H50 As6 Mn4 O23
SMILES	[As]1(=[O][Mn]2345[O]6[Mn]789([O]2[Mn]2%10([O]3[Mn]6([O]72)([O]=[As](O4)(C)C)(O[As](=[O]8)(C)C)O[As](=[O]%10)(C)C)([O]=[As](O5)(C)C)O[As](=[O]9)(C)C)O1)(C)C.O.O.O.O.O.O.O
Title of publication	Unusual Mn(III/IV)4 Cubane and Mn(III)16M4 (M = Ca, Sr) Looplike Clusters from the Use of Dimethylarsinic Acid.
Authors of publication	Chakov, Nicole E.; Thuijs, Annaliese E.; Wernsdorfer, Wolfgang; Rheingold, Arnold L.; Abboud, Khalil A.; Christou, George
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8468 - 8477
a	11.7278 ± 0.0007 Å
b	13.7179 ± 0.0008 Å
c	14.0559 ± 0.0009 Å
α	99.869 ± 0.001°
β	90.452 ± 0.001°
γ	111.754 ± 0.001°
Cell volume	2062.9 ± 0.2 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348219.cif
232833	2019-11-23	cif/ Adding structures of 4348219, 4348220, 4348221 via cif-deposit CGI script.	4348219.cif