Crystallography Open Database

Information card for entry 1558952

Preview

Coordinates	1558952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Co N4 O27 S20
Calculated formula	C56 H58 Co N4 O27 S20
SMILES	[Co]12(N(S(=O)(=O)C)c3c(N1S(=O)(=O)C)cccc3)N(S(=O)(=O)C)c1c(N2S(=O)(=O)C)cccc1.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.O.O.O
Title of publication	Simultaneous Manifestations of Metallic Conductivity and Single-Molecule Magnetism in a Layered Molecule-based Compound
Authors of publication	Shen, Yongbing; Yamashita, Masahiro; Breedlove, Brian. K.; Herrmann, Carmen; Uchida, Kaiji; Cosquer, Goulven; Ishikawa, Manabu; Otsuka, Akihiro; Yoshina, Shinji K.; Yoshida, Takefumi; Yamochi, Hideki; Katagiri, Seiu; Ito, Hiroshi; Zhang, Haitao
Journal of publication	Chemical Science
Year of publication	2020
a	12.498 ± 0.012 Å
b	13.717 ± 0.014 Å
c	22.91 ± 0.02 Å
α	102.965 ± 0.012°
β	101.501 ± 0.014°
γ	99.116 ± 0.018°
Cell volume	3665 ± 6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.35 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	0.119
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.2209
Goodness-of-fit parameter for all reflections included in the refinement	1.0266
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255788 (current)	2020-09-02	cif/ Adding structures of 1558952 via cif-deposit CGI script.	1558952.cif