Crystallography Open Database

Information card for entry 1512735

Preview

Coordinates	1512735.cif

Structure parameters

Formula	C10 H22 Mn N4 O16 P4
Calculated formula	C10 H22 Mn N4 O16 P4
SMILES	[Mn]12(OP(=O)(O)C(P(=O)(O1)O)(O)Cn1c[nH+]cc1)([OH2])(OP(=O)(O)C(P(=O)(O2)O)(O)Cn1c[nH+]cc1)[OH2]
Title of publication	Crystal structure and magnetic properties of two new zoledronate complexes: A Mn dimer [Mn(II)(H3Zol)2(H2O)2] and a Fe15 molecular cluster [Fe(III)15(HZol)10(H2Zol)2 (H2O)12(Cl4:(H2O)2)Cl7(H2O)65] (where H4Zol: C5H10N2O7P2 is zoledronic acid)
Authors of publication	Eleonora Freire; Mariano Quintero; Daniel Vega; Ricardo Baggio
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	229 - 236
a	7.481 ± 0.0015 Å
b	8.603 ± 0.0017 Å
c	9.73 ± 0.0019 Å
α	105.32 ± 0.03°
β	110.9 ± 0.03°
γ	97.48 ± 0.03°
Cell volume	546.4 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0571
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	1512735.cif
90810	2013-11-18	cif/ Adding structures of 1512735 via cif-deposit CGI script.	1512735.cif