Crystallography Open Database

Information card for entry 1565759

Preview

Coordinates	1565759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H64 I2 N16 Re6 Se8
Calculated formula	C40 H64 I2 N16 Re6 Se8
SMILES	[I-].c1(cc([nH][n]1[Re]1234567[Re]89%10%11%12%13([n]%14c(cc(C)[nH]%14)C)[Re]%14%15%16%17%18%19([n]%20c(cc(C)[nH]%20)C)[Re]%20%21%22%231([n]1c(cc(C)[nH]1)C)([Re]28%14([n]1c(cc(C)[nH]1)C)([Se]%16%20)([Se]%11%17)([Se]6%22)[Se]7%13)[Re]39%15([n]1c(cc(C)[nH]1)C)([Se]4%10)([Se]5%21)([Se]%12%18)[Se]%19%23)C)C.c1(cc(C)[nH]n1)C.[I-].c1(cc(C)[nH]n1)C
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	11.9862 ± 0.0003 Å
b	18.3423 ± 0.0004 Å
c	13.9478 ± 0.0003 Å
α	90°
β	93.842 ± 0.001°
γ	90°
Cell volume	3059.59 ± 0.12 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	0.0318
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
271412 (current)	2021-12-14	cif/ Adding structures of 1565759 via cif-deposit CGI script.	1565759.cif