Crystallography Open Database

Information card for entry 1551873

Preview

Coordinates	1551873.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NH4)2[Mo6Br8(NCS)6].4(C3H6O)
Formula	C18 H32 Br8 Mo6 N8 O4 S6
Calculated formula	C18 H24 Br8 Mo6 N8 O4 S6
SMILES	C(=N[Mo]1234567[Br]8[Mo]9%10%11%12%133(N=C=S)[Br]1[Mo]13%14%154%10(N=C=S)[Br]9[Mo]49%10%16%12%15(N=C=S)[Br]3[Mo]3%126%14%10([Br]21)(N=C=S)[Br]4[Mo]78%13%16%12(N=C=S)([Br]%119)[Br]53)=S.C(=O)(C)C.C(C)(C)=O.[NH4+].[NH4+].C(=O)(C)C.C(C)(C)=O
Title of publication	Red-NIR luminescence of Mo6 monolayered assembly directly anchored on Au(001)
Authors of publication	Kepenekian, Mikaël; Molard, Yann; Costuas, Karine; Lemoine, Pierric; Gautier, Régis; Ababou Girard, Soraya; Fabre, Bruno; Turban, Pascal; Cordier, Stéphane
Journal of publication	Materials Horizons
Year of publication	2019
Journal volume	6
Journal issue	9
Pages of publication	1828
a	21.7258 ± 0.002 Å
b	13.1123 ± 0.0011 Å
c	17.0196 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4848.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1769
Residual factor for significantly intense reflections	0.1073
Weighted residual factors for significantly intense reflections	0.2389
Weighted residual factors for all reflections included in the refinement	0.2757
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation probe	x-ray
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
225366 (current)	2019-11-08	cif/ Updating files of 1551873 Original log message: Adding full bibliography for 1551873.cif.	1551873.cif
216510	2019-06-25	cif/ Adding structures of 1551873 via cif-deposit CGI script.	1551873.cif