Crystallography Open Database

Information card for entry 1565547

Preview

Coordinates	1565547.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	mer-Cr(pzH)3Cl3
Formula	C9.01 H12.02 Cl3 Cr N6.01
Calculated formula	C9.008 H12.016 Cl3 Cr N6.008
Title of publication	Chromium(III)-pyrazole complexes. X-Ray crystal structures, 1H NMR investigation of ligand fluxional behavior and EPR studies
Authors of publication	López Plá, Jessica M.; Boudalis, Athanassios K.; Telser, Joshua; Raptis, Raphael G.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	502
Pages of publication	119299
a	9.0315 ± 0.0006 Å
b	14.2944 ± 0.0009 Å
c	11.3175 ± 0.001 Å
α	90°
β	97.307 ± 0.001°
γ	90°
Cell volume	1449.22 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.03 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
271126 (current)	2021-12-06	cif/ Adding structures of 1565547, 1565548, 1565549, 1565550, 1565551, 1565552, 1565553 via cif-deposit CGI script.	1565547.cif