Crystallography Open Database

Information card for entry 1549847

Preview

Coordinates	1549847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H55 Br2 Co N9 O7 S2
Calculated formula	C69 H55 Br2 Co N9 O7 S2
SMILES	Brc1ccc(cc1)c1cc2[n]3[Co]45([n]6c2cccc6)([n]2ccccc2c3c1)[n]1c(c2[n]4c(c3[n]5cccc3)cc(c2)c2ccc(Br)cc2)cccc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.O=CN(C)C
Title of publication	Reversible on-off switching of both spin crossover and single-molecule magnet behaviours <i>via</i> a crystal-to-crystal transformation.
Authors of publication	Shao, Dong; Shi, Le; Yin, Lei; Wang, Bao-Lin; Wang, Zhen-Xing; Zhang, Yi-Quan; Wang, Xin-Yi
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	41
Pages of publication	7986 - 7991
a	8.6306 ± 0.0004 Å
b	13.5529 ± 0.0007 Å
c	15.2106 ± 0.0008 Å
α	113.16 ± 0.001°
β	91.252 ± 0.001°
γ	106.863 ± 0.001°
Cell volume	1546.66 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
228665 (current)	2019-11-17	cif/ Updating files of 1549842, 1549843, 1549844, 1549845, 1549846, 1549847 Original log message: Adding full bibliography for 1549842--1549847.cif.	1549847.cif
210182	2018-08-28	cif/ Adding structures of 1549842, 1549843, 1549844, 1549845, 1549846, 1549847 via cif-deposit CGI script.	1549847.cif