Crystallography Open Database

Information card for entry 7230362

Preview

Coordinates	7230362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H47 Ca2 Cl N6 O16
Calculated formula	C46 H47 Ca2 Cl N6 O16
Title of publication	The impact of metal ions on photoinduced electron-transfer properties: four photochromic metal‒organic frameworks based on a naphthalenediimide chromophore
Authors of publication	Xu, Hui-Ling; Zeng, Xiao-Shan; Li, Jie; Xu, Yu-Ci; Qiu, Hai-Jiang; Xiao, Dong-Rong
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	17
Pages of publication	2430
a	9.8893 ± 0.0009 Å
b	16.7182 ± 0.0004 Å
c	17.3044 ± 0.0004 Å
α	63.933 ± 0.002°
β	78.652 ± 0.007°
γ	86.531 ± 0.005°
Cell volume	2518.6 ± 0.3 Å³
Cell temperature	291.87 ± 0.1 K
Ambient diffraction temperature	291.87 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229001 (current)	2019-11-17	cif/ Updating files of 7230359, 7230360, 7230361, 7230362 Original log message: Adding full bibliography for 7230359--7230362.cif.	7230362.cif
207118	2018-03-27	cif/ Adding structures of 7230359, 7230360, 7230361, 7230362 via cif-deposit CGI script.	7230362.cif