Crystallography Open Database

Information card for entry 7012635

Preview

Coordinates	7012635.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	octa(hydroxyprolinato)hexacopper(II)- sodium perchrolate pentahydrate
Formula	C40 H72 Cl5 Cu6 N8 Na O48
Calculated formula	C40 H56 Cl5 Cu6 N8 Na O48
SMILES	[Cu]123[O]=C4[O]5[Cu]6([O]7[Na]89%10%11%125[O]5[Cu]%13([O]8C(=[O][Cu]([O]=C7[C@H]7[NH]6C[C@H](O)C7)([O]=C6[O]%10[Cu]7([O]9C(=[O]2)[C@H]2[NH]7C[C@H](O)C2)[NH]2[C@H]6C[C@@H](O)C2)[O]=C2[O]%12[Cu]6([O]%11C(=[O]3)[C@H]3[NH]6C[C@H](O)C3)[NH]3[C@H]2C[C@@H](O)C3)[C@H]2[NH]%13C[C@H](O)C2)[NH]2[C@@H](C[C@@H](O)C2)C5=[O]1)[NH]1[C@H]4C[C@@H](O)C1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O
Title of publication	Synthesis, structure, and preliminary magnetic studies of unprecedented hexacopper(II) barrel clusters with spin ground state S= 3
Authors of publication	Li-Yan Wang; Satoshi Igarashi; Yasuhiko Yukawa; Yoshimasa Hoshino; Olivier Roubeau; Guillem Aromí; Richard E. P. Winpenny
Journal of publication	Dalton Trans.
Year of publication	2003
Journal issue	11
Pages of publication	2318 - 2324
a	11.746 ± 0.002 Å
b	24.872 ± 0.004 Å
c	13.064 ± 0.002 Å
α	90°
β	96.58 ± 0.01°
γ	90°
Cell volume	3791.5 ± 1.1 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288178 (current)	2023-12-08	cif/ Corrected the misspelt variants of the '_diffrn_radiation_monochromator' data name in multiple entries.	7012635.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7012635.cif
192778	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5003). The correction was mainly focused on removing misspelt versions of the '_exptl_crystal_F_000' data item.	7012635.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7012635.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012635.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012635.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012635.cif