Crystallography Open Database

Information card for entry 3000004

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Structure parameters

Formula	C22 H32 Mn N12 O10
Calculated formula	C22 H32 Mn N12 O10
SMILES	n1ccc(cc1)c1ccncc1.[OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH2].O=c1n(C)c([O-])c2nnnc2n1C.O=c1n(C)c([O-])c2nnnc2n1C
Title of publication	H-bond superstructures built by aquacomplexes and an azapurine derivative: A case of molecular recognition
Authors of publication	Carmen R. Maldonado; Miguel Quiros; Juan M. Salas
Journal of publication	Dalton Transactions
Year of publication	2012
Pages of publication	10390 - 10395
a	8.557 ± 0.0012 Å
b	9.1663 ± 0.0013 Å
c	10.95 ± 0.0015 Å
α	108.647 ± 0.002°
β	108.125 ± 0.002°
γ	101.431 ± 0.002°
Cell volume	729.94 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0419
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3000004.cif
176722	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 3.	3000004.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	3000004.cif
68975	2012-11-29	cif/ Updating files of 3000004 Original log message: Releasing structure 3000004 into public domain as published material.	3000004.cif