Crystallography Open Database

Information card for entry 7037515

Preview

Coordinates	7037515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H108 Cu4 I4 N4 O8 S8
Calculated formula	C116 H108 Cu4 I4 N4 O8 S8
SMILES	[I]1[Cu]23[I][Cu]41[S]1Cc5c(cccc5)OCc5cccc(n5)COc5c(C[S]6Cc7c(C[S](Cc8c(COc9nc(ccc9)COc9c(C[S]4Cc4c(C1)cccc4)cccc9)cccc8)[Cu]16[I][Cu]4([I]1)[S]1Cc6c(cccc6)OCc6cccc(COc8c(C[S]2Cc2c(C[S]3Cc3c(COc9nc(ccc9)COc9c(C[S]4Cc4c(C1)cccc4)cccc9)cccc3)cccc2)cccc8)n6)cccc7)cccc5
Title of publication	A double decker type complex: copper(i) iodide complexation with mixed donor macrocycles via [1 : 1] and [2 : 2] cyclisations.
Authors of publication	Kang, Yunji; Park, In-Hyeok; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	11
Pages of publication	4528 - 4533
a	14.275 ± 0.003 Å
b	14.778 ± 0.003 Å
c	18.504 ± 0.003 Å
α	109.751 ± 0.011°
β	93.682 ± 0.011°
γ	116.299 ± 0.01°
Cell volume	3186 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2027
Residual factor for significantly intense reflections	0.1099
Weighted residual factors for significantly intense reflections	0.3211
Weighted residual factors for all reflections included in the refinement	0.3614
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
181704 (current)	2016-04-05	cif/ Updating files of 7037513, 7037514, 7037515 Original log message: Adding full bibliography for 7037513--7037515.cif.	7037515.cif
170670	2015-12-03	cif/ Adding structures of 7037513, 7037514, 7037515 via cif-deposit CGI script.	7037515.cif