Crystallography Open Database

Information card for entry 7714875

Preview

Coordinates	7714875.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Tc(CO)3Cl(terPy)]
Formula	C18 H11 Cl N3 O3 Tc
Calculated formula	C18 H11 Cl N3 O3 Tc
SMILES	[Tc]1(Cl)([n]2ccccc2c2[n]1c(ccc2)c1ncccc1)(C#[O])(C#[O])C#[O]
Title of publication	Induced <i>fac</i>-<i>mer</i> rearrangements in {M(CO)<sub>3</sub>}<sup>+</sup> complexes (M = Re, <sup>99(m)</sup>Tc) by a PNP ligand.
Authors of publication	Besmer, Manuel Luca; Schwitter, Flurina; Battistin, Federica; Braband, Henrik; Fox, Thomas; Spingler, Bernhard; Alberto, Roger
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	4
Pages of publication	1434 - 1438
a	16.6643 ± 0.0003 Å
b	7.0449 ± 0.0001 Å
c	29.6513 ± 0.0006 Å
α	90°
β	102.168 ± 0.002°
γ	90°
Cell volume	3402.81 ± 0.11 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0204
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
289501 (current)	2024-02-04	cif/ Updating files of 7714872, 7714873, 7714874, 7714875, 7714876, 7714877 Original log message: Adding full bibliography for 7714872--7714877.cif.	7714875.cif
288618	2024-01-03	cif/ Adding structures of 7714872, 7714873, 7714874, 7714875, 7714876, 7714877 via cif-deposit CGI script.	7714875.cif