Crystallography Open Database

Information card for entry 4329924

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Structure parameters

Formula	C41 H47 Cl2 Mn3 N15 O15 P2
Calculated formula	C41 H47 Cl2 Mn3 N15 O15 P2
SMILES	[Mn]123([O]=P4(O[Mn]56([O]=P(O[Mn]78(O4)[n]4[nH]ccc4c4[n]8c(ccc4)c4[n]7[nH]cc4)(O1)C(C)(C)C)[n]1c(c4[n]6[nH]cc4)cccc1c1[n]5[nH]cc1)C(C)(C)C)[n]1c(c4[n]3[nH]cc4)cccc1c1[n]2[nH]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Carboxylate-Free Manganese(II) Phosphonate Assemblies: Synthesis, Structure, and Magnetism
Authors of publication	Vadapalli Chandrasekhar; Joydeb Goura; E. Carolina Sañudo
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8479 - 8487
a	14.04 ± 0.005 Å
b	14.656 ± 0.005 Å
c	14.828 ± 0.005 Å
α	96.125 ± 0.005°
β	91.886 ± 0.005°
γ	116.226 ± 0.005°
Cell volume	2710.5 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1555
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329924.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4329924.cif
79167	2013-04-04	cif/ Adding structures of 4329924 via cif-deposit CGI script.	4329924.cif