Crystallography Open Database

Information card for entry 7714877

Preview

Coordinates	7714877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H22 Br0.26 F3.49 N6 O9.48 P1.74 Re2
Calculated formula	C36 H22 Br0.258 F3.484 N6 O9.484 P1.742 Re2
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	8.438 ± 0.0002 Å
b	9.6908 ± 0.0002 Å
c	27.1602 ± 0.0004 Å
α	96.43 ± 0.001°
β	97.031 ± 0.001°
γ	104.92 ± 0.002°
Cell volume	2105.92 ± 0.08 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	160.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7714877.cif
288618	2024-01-03	cif/ Adding structures of 7714872, 7714873, 7714874, 7714875, 7714876, 7714877 via cif-deposit CGI script.	7714877.cif