Crystallography Open Database

Information card for entry 7037084

Preview

Coordinates	7037084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H88 Cu2 Li4 N6 O2 S2
Calculated formula	C46 H88 Cu2 Li4 N6 O2 S2
SMILES	[Cu]1[N]2(C(C)(CCCC2(C)C)C)[Li]2[S]=C=[N]3[Li]([S]=C=[N]2[Li]([O]2CCCC2)[N]21C(CCCC2(C)C)(C)C)[N]1(C(CCCC1(C)C)(C)C)[Cu][N]1(C(CCCC1(C)C)(C)C)[Li]3[O]1CCCC1
Title of publication	Extending motifs in lithiocuprate chemistry: unexpected structural diversity in thiocyanate complexes.
Authors of publication	Peel, Andrew J.; Hedidi, Madani; Bentabed-Ababsa, Ghenia; Roisnel, Thierry; Mongin, Florence; Wheatley, Andrew E. H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	14
Pages of publication	6094 - 6104
a	15.117 ± 0.0007 Å
b	14.7117 ± 0.0007 Å
c	25.3458 ± 0.0011 Å
α	90°
β	104.763 ± 0.002°
γ	90°
Cell volume	5450.7 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
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	0.0612
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181729 (current)	2016-04-05	cif/ Updating files of 7037082, 7037083, 7037084, 7037085, 7037086, 7037087 Original log message: Adding full bibliography for 7037082--7037087.cif.	7037084.cif
170108	2015-11-06	cif/ Adding structures of 7037082, 7037083, 7037084, 7037085, 7037086, 7037087 via cif-deposit CGI script.	7037084.cif