Crystallography Open Database

Information card for entry 2300751

Preview

Coordinates	2300751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 Br0.5 N Ni0.25
Calculated formula	C7 H8 Br0.5 N Ni0.25
Title of publication	Electron-density analysis of halide...halide through-space magnetic exchange
Authors of publication	Scatena, Rebecca; Manson, Zachary E.; Villa, Danielle Y.; Manson, Jamie L.; Allan, David R.; Goddard, Paul A.; Johnson, Roger D.
Journal of publication	Journal of Applied Crystallography
Year of publication	2025
Journal volume	58
Journal issue	2
Pages of publication	363 - 373
a	11.7571 ± 0.0001 Å
b	11.7571 ± 0.0001 Å
c	10.1909 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1408.68 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	126
Hermann-Mauguin space group symbol	P 4/n n c :2
Hall space group symbol	-P 4a 2bc
Residual factor for all reflections	0.0191
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299191 (current)	2025-04-05	cif/ Updating files of 2300750, 2300751, 2300752, 2300753 Original log message: Adding full bibliography for 2300750--2300753.cif.	2300751.cif
297805	2025-02-20	cif/ Adding structures of 2300751 via cif-deposit CGI script.	2300751.cif