Crystallography Open Database

Information card for entry 7248227

Preview

Coordinates	7248227.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	copper(II)8-[mu-tetrakis(μ~2~-4,4',4'',4'''-(([2,2'-bi(1,3-dithiolylidene)]-4,4',5,5'-tetrayltetrakis(sulfanediyl))tetrakis(methylene))tetrabenzoate-O,O')-bis(dimethylacetamide/water), dimethylacetamide solvate
Formula	C193.92 H194.32 Cu8 N10.48 O44.48 S32
Calculated formula	C193.92 H194.32 Cu8 N10.48 O44.48 S32
Title of publication	Metal–organic polyhedron from a flexible tetrakis(thiobenzyl-carboxylate)-tetrathiafulvalene
Authors of publication	Cheret, Yohan; Avarvari, Narcis; Zigon, Nicolas
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	15
Pages of publication	2072 - 2077
a	22.1127 ± 0.0006 Å
b	23.7586 ± 0.0006 Å
c	23.85 ± 0.0005 Å
α	95.728 ± 0.002°
β	94.436 ± 0.002°
γ	102.342 ± 0.002°
Cell volume	12116.4 ± 0.5 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1269
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.2782
Weighted residual factors for all reflections included in the refinement	0.3175
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291597 (current)	2024-05-05	cif/ Updating files of 7248225, 7248226, 7248227 Original log message: Adding full bibliography for 7248225--7248227.cif.	7248227.cif
289968	2024-02-28	cif/ Adding structures of 7248225, 7248226, 7248227 via cif-deposit CGI script.	7248227.cif