Crystallography Open Database

Information card for entry 1568596

Preview

Coordinates	1568596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Br2 Mo5 N18 O2 Se5
Calculated formula	C27 H28 Br2 Mo5 N18 O2 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	15.632 ± 0.001 Å
b	25.5634 ± 0.0015 Å
c	12.2766 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4905.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281631 (current)	2023-03-05	cif/ Adding structures of 1568596 via cif-deposit CGI script.	1568596.cif