Crystallography Open Database

Information card for entry 4328247

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Structure parameters

Formula	C60 H69 Cu Mn N4 P4
Calculated formula	C60 H69 Cu Mn N4 P4
SMILES	[Cu]123([Mn](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)[P](NC(C)C)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Structural Characterization of High Spin M/Cu (M = Mn, Fe) Heterobimetallic and Fe/Cu2 Trimetallic Phosphinoamides
Authors of publication	Subramaniam Kuppuswamy; Benjamin G. Cooper; Mark W. Bezpalko; Bruce M. Foxman; Tamara M. Powers; Christine M. Thomas
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1866 - 1873
a	13.1973 ± 0.0017 Å
b	14.5862 ± 0.0018 Å
c	28.475 ± 0.004 Å
α	90°
β	95.635 ± 0.002°
γ	90°
Cell volume	5454.9 ± 1.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for all reflections	0.0876
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0876
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
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.	4328247.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328247.cif
77197	2013-03-24	cif/ Adding structures of 4328247 via cif-deposit CGI script.	4328247.cif