Crystallography Open Database

Information card for entry 4329922

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Structure parameters

Formula	C46 H70 Mn2 N6 O14 P4
Calculated formula	C46 H70 Mn2 N6 O14 P4
SMILES	c1[n]2c3c4c(ccc3cc1)ccc[n]4[Mn]12([O]=P(O)(O[Mn]2([n]3cccc4c3c3c(cc4)ccc[n]23)([O]=P(O)(O1)C(C)(C)C)OP(=O)(O)C(C)(C)C)C(C)(C)C)OP(=O)(O)C(C)(C)C.O=CN(C)C.N(C=O)(C)C
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	11.71 ± 0.003 Å
b	12.262 ± 0.004 Å
c	12.39 ± 0.004 Å
α	119.457 ± 0.004°
β	99.91 ± 0.005°
γ	105.641 ± 0.005°
Cell volume	1389.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0603
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
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.	4329922.cif
179402	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/99.	4329922.cif
79165	2013-04-04	cif/ Adding structures of 4329922 via cif-deposit CGI script.	4329922.cif