Crystallography Open Database

Information card for entry 7703156

Preview

Coordinates	7703156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Cu5 Fe2 Gd N22 Na O18
Calculated formula	C20 H32 Cu5 Fe2 Gd N22 Na O18
SMILES	C1C2=[O][Cu]34[NH2]CC5=[O][Cu]67([N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N)[O](=[N]45)[Gd]458([O]3=[N]2[Cu]2([N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N)([NH2]1)[O]=C1C[NH2][Cu]3([N]1=[O]42)[O]=C1C[NH2][Cu]2([O]5=[N]7C(=[O]2)C[NH2]6)[N]1=[O]83)([OH2])([OH2])[OH2].[Na+].O.O.O
Title of publication	Investigating the effect of lanthanide radius and diamagnetic linkers on the framework of metallacrown complexes.
Authors of publication	Yang, Hua; Meng, Yan-Xia; Tian, Hai-Quan; Li, Da-Cheng; Zeng, Su-Yuan; Song, You; Dou, Jian-Min
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	6
Pages of publication	1955 - 1962
a	17.2009 ± 0.0018 Å
b	14.259 ± 0.0014 Å
c	26.185 ± 0.003 Å
α	90°
β	127.852 ± 0.002°
γ	90°
Cell volume	5071.1 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1346
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7703149
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	7703156.cif
248957	2020-03-05	cif/ Updating files of 7703149, 7703150, 7703151, 7703152, 7703153, 7703154, 7703155, 7703156 Original log message: Adding full bibliography for 7703149--7703156.cif.	7703156.cif
246462	2020-01-03	cif/ Adding structures of 7703149, 7703150, 7703151, 7703152, 7703153, 7703154, 7703155, 7703156 via cif-deposit CGI script.	7703156.cif