Crystallography Open Database

Information card for entry 1568597

Preview

Coordinates	1568597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H48 Br Mo5 N26 Se5
Calculated formula	C39 H44 Br Mo5 N26 Se5
Title of publication	Unusual Square Pyramidal Chalcogenide Mo<sub>5</sub> Cluster with Bridging Pyrazolate-Ligands.
Authors of publication	Savina, Iulia V.; Ivanov, Anton A.; Evtushok, Darya V.; Gayfulin, Yakov M.; Komarovskikh, Andrey Y.; Syrokvashin, Mikhail M.; Ivanova, Mariia N.; Asanov, Igor P.; Eltsov, Ilia V.; Kuratieva, Natalia V.; Mironov, Yuri V.; Shestopalov, Michael A.
Journal of publication	International journal of molecular sciences
Year of publication	2023
Journal volume	24
Journal issue	4
Pages of publication	3440
a	15.6443 ± 0.0004 Å
b	15.6443 ± 0.0004 Å
c	11.3058 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2767.03 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
281632 (current)	2023-03-05	cif/ Adding structures of 1568597 via cif-deposit CGI script.	1568597.cif