Crystallography Open Database

Information card for entry 1529215

Preview

Coordinates	1529215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C189 H157 Cl15 Dy2 N22 S2
Calculated formula	C189 H157 Cl15 Dy2 N22 S2
Title of publication	Rational enhancement of the energy barrier of bis(tetrapyrrole) dysprosium SMMs via replacing atom of porphyrin core
Authors of publication	Cao, Wei; Gao, Chen; Zhang, Yi-Quan; Qi, Dongdong; Liu, Tao; Wang, Kang; Duan, Chunying; Gao, Song; Jiang, Jianzhuang
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5947
a	31.8037 ± 0.0011 Å
b	17.264 ± 0.0004 Å
c	32.0054 ± 0.0008 Å
α	90°
β	102.045 ± 0.003°
γ	90°
Cell volume	17186 ± 0.9 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	0.0973
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
170943 (current)	2015-12-09	cif/ Updating files of 1529214, 1529215 Original log message: Adding full bibliography for 1529214--1529215.cif.	1529215.cif
152311	2015-07-21	cif/ Adding structures of 1529214, 1529215 via cif-deposit CGI script.	1529215.cif