Crystallography Open Database

Information card for entry 7713114

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Coordinates	7713114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Fe2 O6 P S6
Calculated formula	C27.0006 H22.0014 Fe2 O6 P S6
Title of publication	57Fe Mössbauer Spectroscopy and High-Pressure Structural Analysis for Mechanism of Pressure-Induced Unique Magnetic Behaviour in (cation)[FeIIFeIII(dto)3] (cation = Ph4P and nPrPh3P; dto = 1,2-dithiooxalato)
Authors of publication	Taniai, Ryosuke; Endo, Tsubasa; KANETOMO, Takuya; Okazawa, Atsushi; Kadobayashi, Hirokazu; Kawaguchi, Saori I.; Enomoto, Masaya
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.0805 ± 0.0004 Å
b	10.0805 ± 0.0004 Å
c	17.8516 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	1570.98 ± 0.12 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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