Crystallography Open Database

Information card for entry 1565756

Preview

Coordinates	1565756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 Cl2 N12 Re6 Se8
Calculated formula	C18 H24 Cl2 N12 Re6 Se8
SMILES	[Re]1234567([Se]8[Re]9%10%11%12%131([Se]1[Re]%14%15%16%17%189([Se]9[Re]%19%20%212%14([Se]3[Re]48%101%159%19[n]1[nH]ccc1)([Re]6%12%16([Se]5%11)([Se]%13%17)([Se]%18%20)([Se]7%21)[n]1[nH]ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1.[Cl-].[Cl-]
Title of publication	Synthesis and luminescence properties of apically homoleptic octahedral rhenium clusters with pyrazole and 3,5-dimethylpyrazole
Authors of publication	Konovalov, Dmitriy I.; Ivanov, Anton A.; Vorotnikov, Yuri A.; Brylev, Konstantin A.; Eltsov, Ilia V.; Kuratieva, Natalia V.; Kitamura, Noboru; Mironov, Yuri V.; Shestopalov, Michael A.
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119128
a	11.1562 ± 0.0013 Å
b	16.637 ± 0.002 Å
c	20.729 ± 0.003 Å
α	90°
β	99.722 ± 0.004°
γ	90°
Cell volume	3792.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
271409 (current)	2021-12-14	cif/ Adding structures of 1565756 via cif-deposit CGI script.	1565756.cif