Crystallography Open Database

Information card for entry 1557599

Preview

Coordinates	1557599.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BSA@ZIF-C
Formula	C9 H10 N4 O3 Zn2
Calculated formula	C9 H10 N4 O3 Zn2
Title of publication	Can 3D electron diffraction provide accurate atomic structures of metal-organic frameworks?
Authors of publication	Huang, Zhehao; Ge, Meng; Carraro, Francesco; Doonan, Christian; Falcaro, Paolo; Zou, Xiaodong
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	225
Pages of publication	118 - 132
a	10.51 ± 0.002 Å
b	12.234 ± 0.002 Å
c	4.666 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	599.95 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	32
Hermann-Mauguin space group symbol	P b a 2
Hall space group symbol	P 2 -2ab
Residual factor for all reflections	0.2246
Residual factor for significantly intense reflections	0.1559
Weighted residual factors for significantly intense reflections	0.3731
Weighted residual factors for all reflections included in the refinement	0.4535
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261706 (current)	2021-02-05	cif/ Updating files of 1557599 Original log message: Adding full bibliography for 1557599.cif.	1557599.cif
249344	2020-03-13	cif/ Adding structures of 1557599 via cif-deposit CGI script.	1557599.cif