Crystallography Open Database

Information card for entry 1552341

Preview

Coordinates	1552341.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Mn(CO)3(k3N-tqa]Br*(H2O)3
Formula	C4.714 H4.286 Br0.143 Mn0.143 N0.571 O0.857
Calculated formula	C4.71429 H4.28571 Br0.142857 Mn0.142857 N0.571429 O0.857143
Title of publication	Biological activity of manganese(I) tricarbonyl complexes on multidrug-resistant Gram-negative bacteria: From functional studies to in vivo activity in Galleria mellonella
Authors of publication	Güntzel, Paul; Nagel, Christoph; Weigelt, Jeanette; Betts, Jonathan; Pattrick, Calum A.; Southam, Hannah M.; LaRagione, Roberto; Poole, Robert; Schatzschneider, Ulrich
Journal of publication	Metallomics
Year of publication	2019
a	16.4923 ± 0.0009 Å
b	13.8229 ± 0.0007 Å
c	14.3262 ± 0.0008 Å
α	90°
β	110.227 ± 0.002°
γ	90°
Cell volume	3064.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0414
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.0451
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
218568 (current)	2019-09-20	cif/ Adding structures of 1552341 via cif-deposit CGI script.	1552341.cif