Crystallography Open Database

Information card for entry 1549731

Preview

Coordinates	1549731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C294 H180 Cu27 N114 O4 S
Calculated formula	C294 H180 Cu27 N114 O4 S
SMILES	[Cu]1234OS5(=O)=[O][Cu]678[n]9ccccc9c9n6[n]6[Cu]%10%11%12n%13[n]%14[Cu]%15%16([n]%17ccccc%17c%17n%15[n]%15[Cu]%18%19[n]%20n%21[Cu]%22%23[n]%24n%25[Cu]%26%27([n]%28ccccc%28c%25cc%24c%21cc%20c%20[n]%19cccc%20)[n]%19n8c(c8[n]7cccc8)cc%19c7n%26[n]8[Cu]%19([n]%20ccccc%20c%20n%19[n]%19[Cu]%21(n%24[n]%25[Cu]%26([n]%28n%18c(c%15c%17)cc%28c%15[n]%26cccc%15)[n]%15c(c%25cc%24c%19c%20)cccc%15)[n]%15n%23c(c%17[n]%22n%11c(c%11[n]%10cccc%11)c%17)cc%15c%10[n]%21cccc%10)([n]%10c(c8c7)cccc%10)C#[N][Cu]78%10[n]%11n%15[Cu]%17([n]%18n2c(c2[n]1cccc2)cc%18c%15cc%11c1[n]7cccc1)([n]1ccccc1c1n%17[n]2[Cu]7%11[n]%15n%17[Cu]%18%19%20[n]%21ccccc%21c%17cc%15c%15n7[n]7[Cu]%17([n]%21c(c7c%15)cccc%21)[n]7n%10c(c%10[n]8cccc%10)cc7c7n%17[n]8[Cu]%10([n]%15n%17[Cu]%21([n]%22n%23[Cu]%24([n]%25ccccc%25c%23cc%22c%17cc%15c%15[n]%10cccc%15)([n]%10n%19c(c%15[n]%18n4c(c4[n]3cccc4)c%15)cc%10c3[n]%24cccc3)C#[N][Cu]34%10[n]%15n%17[Cu]%18%19([n]%22n%23[Cu]%24(O5)([n]5ccccc5c%23cc%22c%17cc%15c5[n]3cccc5)[n]3ccccc3c3n%24[n]5[Cu]%15%17([n]%22ccccc%22c%22n%15[n]%15[Cu]%23%24n%25[n]%26[Cu]%28([n]%29c(c%26cc%25c%15c%22)cccc%29)[n]%15n%10c(c%10[n]4cccc%10)cc%15c4n%28[n]%10[Cu]%15([n]%22n%25[Cu]%26([n]%28n%29[Cu]%30([n]%31ccccc%31c%29cc%28c%25cc%22c%22[n]%15cccc%22)([n]%15n%17c(c5c3)cc%15c3[n]%30cccc3)C#[N]%16)[n]3n%24c(c5[n]%23n%19c(c%15[n]%18cccc%15)c5)cc3c3[n]%26cccc3)[n]3c(c%10c4)cccc3)C#[N]%12)C#[N]%20)[n]3n%11c(c2c1)cc3c1[n]%21cccc1)[n]1c(c8c7)cccc1)C#[N]%27)[n]1c(c%14cc%13c6c9)cccc1
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	14.7327 ± 0.0003 Å
b	47.3434 ± 0.0008 Å
c	51.2702 ± 0.0008 Å
α	90°
β	97.581 ± 0.002°
γ	90°
Cell volume	35448.2 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
228859 (current)	2019-11-17	cif/ Updating files of 1549730, 1549731 Original log message: Adding full bibliography for 1549730--1549731.cif.	1549731.cif
209279	2018-07-27	cif/ Adding structures of 1549730, 1549731 via cif-deposit CGI script.	1549731.cif