Crystallography Open Database

Information card for entry 1574480

Preview

Coordinates	1574480.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C2H2@SIFSIX-bidmb-Cu_act_in-situ
Formula	C28 H28 Cu F6 N8 Si
Calculated formula	C28 H28 Cu F6 N8 Si
Title of publication	A new type of C2H2 binding site in a cis-bridging hexafluorosilicate ultramicroporous material that offers trace C2H2 capture
Authors of publication	Song, Bai-Qiao; Gao, Mei-Yan; Mercene van Wyk, Lisa; Deng, Cheng-Hua; Eaby, Alan C.; Wang, Shi-Qiang; Darwish, Shaza; Li, Dan; Qin, Shao-Jie; Peng, Yun-Lei; Yang, Qing-Yuan; Barbour, Leonard J.; Zaworotko, Michael J.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	20
Pages of publication	9010 - 9019
a	12.9047 ± 0.0004 Å
b	13.317 ± 0.0004 Å
c	13.4147 ± 0.0004 Å
α	107.942 ± 0.001°
β	101.071 ± 0.001°
γ	118.191 ± 0.001°
Cell volume	1769.51 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0581
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
300627 (current)	2025-07-06	cif/ Updating files of 1574477, 1574478, 1574479, 1574480, 1574481, 1574482, 1574483 Original log message: Adding full bibliography for 1574477--1574483.cif.	1574480.cif
299371	2025-04-24	cif/ Adding structures of 1574477, 1574478, 1574479, 1574480, 1574481, 1574482, 1574483 via cif-deposit CGI script.	1574480.cif