Crystallography Open Database

Information card for entry 4517133

Preview

Coordinates	4517133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Fe2 N2 O12
Calculated formula	C14 H10 Fe2 N2 O12
SMILES	c12cccc3C(=O)O[Fe]4(OC1=O)([OH2])([n]23)[OH][Fe]12([n]3c(cccc3C(=O)O2)C(=O)O1)([OH]4)[OH2]
Title of publication	Correction to “Temperature-Induced Single-Crystal-to-Single-Crystal Transformations with Consequential Changes in the Magnetic Properties of Fe(III) Complexes”
Authors of publication	Adhikary, Amit; Akhtar, Sohel; Pariyar, Anand; Batsanov, Andrei S.; Mondal, Raju
Journal of publication	ACS Omega
Year of publication	2019
Journal volume	4
Journal issue	23
Pages of publication	20423
a	7.2508 ± 0.0019 Å
b	8.01 ± 0.003 Å
c	8.795 ± 0.002 Å
α	82.177 ± 0.011°
β	70.183 ± 0.007°
γ	64.893 ± 0.007°
Cell volume	435.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1589
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.2371
Weighted residual factors for all reflections included in the refinement	0.2811
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
246540 (current)	2020-01-04	cif/ Updating files of 4517133, 4517134 Original log message: Adding full bibliography for 4517133--4517134.cif.	4517133.cif
242184	2019-11-26	cif/ Adding structures of 4517133 via cif-deposit CGI script.	4517133.cif