Crystallography Open Database

Information card for entry 7246729

Preview

Coordinates	7246729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 Br2 Cu N O S
Calculated formula	C4 H5 Br2 Cu N O S
Title of publication	Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu<sub>2</sub>L<sub>2</sub>X<sub>4</sub> (L = methylisothiazolinone and X = Cl<sup>-</sup>, Br<sup>-</sup>).
Authors of publication	Coetzee, Stefan; Turnbull, Mark M.; Landee, Christopher P.; Monroe, Jeffrey C.; Deumal, Mercè; Novoa, Juan J.; Rademeyer, Melanie
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	9176 - 9187
a	3.9875 ± 0.0002 Å
b	15.785 ± 0.001 Å
c	13.2012 ± 0.0009 Å
α	90°
β	96.532 ± 0.002°
γ	90°
Cell volume	825.53 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
282993 (current)	2023-05-04	cif/ Adding structures of 7246729 via cif-deposit CGI script.	7246729.cif