Crystallography Open Database

Information card for entry 7201407

7201406 << 7201407 >> 7201408

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Coordinates	7201407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H46 Cl2 Fe O14 S40
Calculated formula	C57 H42 Cl2 Fe O14 S40
Title of publication	Synthesis, crystal structure, and characterization of charge-transfer salt: (BEDT-TTF)5[Fe(C2O4)3]·(H2O)2·CH2Cl2 (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene)
Authors of publication	Zhang, Bin; Zhang, Yan; Liu, Fen; Guo, Yanjun
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2523
a	11.0197 ± 0.0001 Å
b	11.501 ± 0.0002 Å
c	35.2773 ± 0.0005 Å
α	89.1256 ± 0.0004°
β	85.2348 ± 0.0005°
γ	70.0039 ± 0.0006°
Cell volume	4186.5 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0869
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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