Crystallography Open Database

Information card for entry 2300753

Preview

Coordinates	2300753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 I0.5 N Ni0.25
Calculated formula	C7 H9 I0.5 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	12.0231 Å
b	12.0231 Å
c	9.9896 Å
α	90°
β	90°
γ	90°
Cell volume	1444.05 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	0.0082
Residual factor for significantly intense reflections	0.0078
Weighted residual factors for significantly intense reflections	0.0194
Weighted residual factors for all reflections included in the refinement	0.0196
Goodness-of-fit parameter for all reflections included in the refinement	1.0444
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.	2300753.cif
297807	2025-02-20	cif/ Adding structures of 2300753 via cif-deposit CGI script.	2300753.cif