Crystallography Open Database

Information card for entry 7710956

Preview

Coordinates	7710956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 Cl Eu N4 O11
Calculated formula	C16 H32 Cl Eu N4 O11
SMILES	[Eu]1234567(OC(=O)C[N]86CC[N]3(CC(=O)O5)CC[N]7(CC[N]4(CC(=[O]1)O)CC8)CC(O)=[O]2)[OH2].[Cl-].O.O
Title of publication	Long Story Short: Donor Set Symmetry in Eu.DOTA Crystals Determines the Electronic Structure
Authors of publication	Storm Thomsen, Maria; Andersen, Helene O. B.; Sørensen, Thomas Just
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.154 ± 0.0011 Å
b	15.8407 ± 0.0017 Å
c	15.8615 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2300 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0158
Residual factor for significantly intense reflections	0.0153
Weighted residual factors for significantly intense reflections	0.0376
Weighted residual factors for all reflections included in the refinement	0.0378
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7710956.cif
277229	2022-08-13	cif/ Adding structures of 7710955, 7710956 via cif-deposit CGI script.	7710956.cif