Crystallography Open Database

Information card for entry 4349475

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Structure parameters

Formula	C58 H124 Fe4 Gd2 N12 O27
Calculated formula	C58 H124 Fe4 Gd2 N12 O27
SMILES	[Gd]1234567([OH]8[Gd]9%10%11%12%13([OH]1[Fe]1%14%15([N](CC[O]6%14[Fe]6%14([N](CC[O]56)(CC[O]1%14)CCCC)(N=N#N)[O]=C(C(C)(C)C)O3)(CC[O]%12%15)CCCC)[O]=C(C(C)(C)C)O9)([O]=C(C(C)(C)C)O[Fe]135([N](CC[O]3[Fe]368([N](CC[O]43)(CC[O]%1016)CCCC)[O]=C(C(C)(C)C)O2)(CC[O]%115)CCCC)N=N#N)ON(=[O]%13)=O)ON(=[O]7)=O.C(C)O.C(C)O.C(C)O
Title of publication	Understanding the magnetism of {Fe2Ln} dimers, step-by-step
Authors of publication	Baca, S. G.; van Leusen, J.; Speldrich, M.; Kögerler, P.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	8
Pages of publication	1071
a	15.278 ± 0.002 Å
b	16.228 ± 0.003 Å
c	16.672 ± 0.003 Å
α	88.375 ± 0.002°
β	89.375 ± 0.002°
γ	82.96 ± 0.002°
Cell volume	4100.6 ± 1.2 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	0.075
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349475.cif
234803	2019-11-23	cif/ Adding structures of 4349473, 4349474, 4349475, 4349476 via cif-deposit CGI script.	4349475.cif