Crystallography Open Database

Information card for entry 7206366

7206365 << 7206366 >> 7206367

Preview

Coordinates	7206366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Br5 Cu3 N4 O4
Calculated formula	C22 H36 Br5 Cu3 N4 O4
SMILES	c12ccc(cc1C[NH]1CC[N](C)(C)[Cu]341[O]2[Cu]12([NH](Cc5c(ccc(c5)Br)[O]32)CC[N]1(C)C)[Br][Cu]([Br]4)Br)Br.O.O
Title of publication	Two unusual mixed-valent trinuclear CuII2CuI complexes containing copper(i) tribromide dianion as bridging ligand: Identification of an unprecedented doubly hydrogen-bonded water dimer
Authors of publication	Biswas, Apurba; Saha, Rajat; Ghosh, Ashutosh
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	5342
a	22.979 ± 0.01 Å
b	10.157 ± 0.004 Å
c	15.902 ± 0.007 Å
α	90°
β	118.944 ± 0.004°
γ	90°
Cell volume	3248 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0973
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206366.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206366.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206366.cif
27347	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206366, 7206367 via cif-deposit CGI script.	7206366.cif