Crystallography Open Database

Information card for entry 7053098

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Structure parameters

Formula	C15 H58 Mn N4 O24 P6
Calculated formula	C15 H58 Mn N4 O24 P6
SMILES	C1(C)(O)P(=O)(O[Mn]23(OP1(=O)O)(OP(=O)(C(C)(O)P(=O)(O)O2)O)OP(=O)(C(C)(O)P(=O)(O)O3)O)O.C[NH2+]C.C[NH+](C)C.O.C[NH2+]C.C[NH2+]C.O.O
Title of publication	Mixed-solvothermal synthesis, structures, luminescent and surface photovoltage properties of four new transition metal diphosphonates with a 3D supramolecular structure
Authors of publication	Tian, Hui; Zhu, Yan-Yu; Sun, Zhen-Gang; Tong, Fei; Zhu, Jiang; Chu, Wei; Sun, Shou-Hui; Zheng, Ming-Jing
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	1
Pages of publication	212
a	16.6808 ± 0.0008 Å
b	16.6808 ± 0.0008 Å
c	52.257 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	12592.4 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053098.cif
180084	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053098.cif
90094	2013-11-17	cif/ Adding structures of 7053098, 7053099, 7053100, 7053101 via cif-deposit CGI script.	7053098.cif