Crystallography Open Database

Information card for entry 1549844

Preview

Coordinates	1549844.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	8.7198 ± 0.0004 Å
b	13.8688 ± 0.0007 Å
c	15.15 ± 0.0008 Å
α	112.076 ± 0.001°
β	90.143 ± 0.001°
γ	106.456 ± 0.001°
Cell volume	1615.99 ± 0.14 Å³
Cell temperature	450 ± 2 K
Ambient diffraction temperature	450 ± 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	0.0577
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	1549844.cif
210182	2018-08-28	cif/ Adding structures of 1549842, 1549843, 1549844, 1549845, 1549846, 1549847 via cif-deposit CGI script.	1549844.cif