Crystallography Open Database

Information card for entry 4328249

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Structure parameters

Formula	C64 H78 Cu2 Fe N4 O P4
Calculated formula	C64 H78 Cu2 Fe N4 O P4
SMILES	[Cu]123[Cu](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)[P](N([Fe](N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1.O(CC)CC
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	18.0727 ± 0.0007 Å
b	12.9863 ± 0.0005 Å
c	26.6258 ± 0.0011 Å
α	90°
β	101.735 ± 0.002°
γ	90°
Cell volume	6118.4 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
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	0.0441
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for all reflections	0.078
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.0207
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.	4328249.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.	4328249.cif
77199	2013-03-24	cif/ Adding structures of 4328249 via cif-deposit CGI script.	4328249.cif