Crystallography Open Database

Information card for entry 1549730

Preview

Coordinates	1549730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H60 Cu9 N36 O6 S
Calculated formula	C98 H60 Cu9 N36 O6 S
Title of publication	Hierarchical tandem assembly of planar [3×3] building units into {3×[3×3]} oligomers: mixed-valency, electrical conductivity and magnetism.
Authors of publication	Yu, Fei; Kurmoo, Mohamedally; Zhuang, Gui-Lin; Zuo, Jing-Lin
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	38
Pages of publication	7498 - 7504
a	32.7 ± 0.018 Å
b	10.89 ± 0.006 Å
c	30.813 ± 0.017 Å
α	90°
β	114.97 ± 0.007°
γ	90°
Cell volume	9947 ± 10 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1236
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.2138
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
228859 (current)	2019-11-17	cif/ Updating files of 1549730, 1549731 Original log message: Adding full bibliography for 1549730--1549731.cif.	1549730.cif
209279	2018-07-27	cif/ Adding structures of 1549730, 1549731 via cif-deposit CGI script.	1549730.cif