Crystallography Open Database

Information card for entry 1565086

Preview

Coordinates	1565086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.14 H82.56 Cl Ho N6 O0.36 P2 S2
Calculated formula	C52.141 H82.564 Cl Ho N6 O0.359 P2 S2
Title of publication	Imidosulfonate scorpionate ligands in lanthanide single-molecule magnet design: slow magnetic relaxation and butterfly hysteresis in [ClDy{Ph <sub>2</sub> PCH <sub>2</sub> S(N <i>t</i> Bu) <sub>3</sub> } <sub>2</sub> ]
Authors of publication	Jung, Jochen; Legendre, Christina M.; Demeshko, Serhiy; Herbst-Irmer, Regine; Stalke, Dietmar
Journal of publication	Dalton Transactions
Year of publication	2021
Journal volume	50
Journal issue	46
Pages of publication	17194 - 17201
a	35.511 ± 0.003 Å
b	15.33 ± 0.002 Å
c	20.538 ± 0.002 Å
α	90°
β	95.09 ± 0.02°
γ	90°
Cell volume	11136 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0403
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1565086.cif
270126	2021-10-29	cif/ Adding structures of 1565083, 1565084, 1565085, 1565086, 1565087, 1565088 via cif-deposit CGI script.	1565086.cif