Crystallography Open Database

Information card for entry 2312309

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Structure parameters

Common name	ZUPI-OME
Chemical name	di-μ-methoxido-bis[tricarbonyl(pyridine)technetium], <i>syn</i>-[Tc~2~(CH~3~O)~2~(NC~5~H~5~)~2~(CO)~6~]
Formula	C18 H16 N2 O8 Tc2
Calculated formula	C18 H16 N2 O8 Tc2
SMILES	[O]#C[Tc]1([O](C)[Tc]([O]1C)([n]1ccccc1)(C#[O])(C#[O])C#[O])([n]1ccccc1)(C#[O])C#[O]
Title of publication	X-ray-determined structure of the technetium complex [Tc<sub>2</sub>(μ-CO)<sub>2</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(CO)<sub>6</sub>] revisited: [Tc<sub>2</sub>(μ-OMe)<sub>2</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(CO)<sub>6</sub>] as the correct formulation.
Authors of publication	Zuhayra, Maaz; Lützen, Arne; Ruiz, Miguel A.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	10
a	18.116 ± 0.016 Å
b	10.359 ± 0.008 Å
c	12.148 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2280 ± 3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
286467 (current)	2023-09-22	cif/ hkl/ Adding structures of 2312308, 2312309 via cif-deposit CGI script.	2312309.cif 2312309.hkl