Crystallography Open Database

Information card for entry 4122869

Preview

Coordinates	4122869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H64 F18 Ir3 K3 N8 O22 S6
Calculated formula	C56 H61 F18 Ir3 K3 N8 O22 S6
Title of publication	Octadecanuclear Macrocycles and Nonanuclear Bowl-Shaped Structures Based on Two Analogous Pyridyl-Substituted Imidazole-4,5-dicarboxylate Ligands.
Authors of publication	Zhang, Ying-Ying; Shen, Xu-Yu; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15521 - 15524
a	16.6973 ± 0.0012 Å
b	17.2047 ± 0.0012 Å
c	17.8926 ± 0.0013 Å
α	65.351 ± 0.001°
β	71.501 ± 0.001°
γ	62.58 ± 0.001°
Cell volume	4096.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122869.cif
127048	2014-11-12	cif/ Updating files of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 Original log message: Adding full bibliography for 4122867--4122872.cif.	4122869.cif
126032	2014-10-30	cif/ Adding structures of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 via cif-deposit CGI script.	4122869.cif