Crystallography Open Database

Information card for entry 4327638

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Structure parameters

Formula	C16 H29 Cl2 F6 Fe N5 O6 S2
Calculated formula	C16 H29 Cl2 F6 Fe N5 O6 S2
Title of publication	Spin-State Variation in Solid State and Solution of Mononuclear Iron(II) 1,4,7-Trimethyl-1,4,7-triazacyclonane Complexes
Authors of publication	David W. Blakesley; Sonha C. Payne; Karl S. Hagen
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1979 - 1989
a	8.5 ± 0.001 Å
b	11.421 ± 0.002 Å
c	15.677 ± 0.002 Å
α	92.23 ± 0.01°
β	94.79 ± 0.01°
γ	97.03 ± 0.01°
Cell volume	1503.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4327638.cif
179379	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 4/32/76.	4327638.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327638.cif
61470	2012-07-04	cif/ Adding structures of 4327638 via cif-deposit CGI script.	4327638.cif