Crystallography Open Database

Information card for entry 7125688

Preview

Coordinates	7125688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 N2 Ni O5 Se3
Calculated formula	C12 H6 N2 Ni O5 Se3
Title of publication	In situ formation and solid-state oxidation of a triselenane NSeN-pincer MOF.
Authors of publication	He, Shichao; Allemond, Laynee L.; Dunning, Samuel G.; Reynolds, Joseph E.; Lynch, Vincent M.; Humphrey, Simon M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	8
Pages of publication	1286 - 1289
a	17.2294 ± 0.0001 Å
b	17.2294 ± 0.0001 Å
c	14.773 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4385.4 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	138
Hermann-Mauguin space group symbol	P 42/n c m :2
Hall space group symbol	-P 4ac 2ac
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
247581 (current)	2020-02-04	cif/ Updating files of 7125687, 7125688, 7125689 Original log message: Adding full bibliography for 7125687--7125689.cif.	7125688.cif
245547	2019-12-24	cif/ Adding structures of 7125687, 7125688, 7125689 via cif-deposit CGI script.	7125688.cif