Crystallography Open Database

Information card for entry 4126883

Preview

Coordinates	4126883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7.46 H9.84 N6 O5.54 Zn
Calculated formula	C6 H4 N6 O4 Zn
Title of publication	Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks.
Authors of publication	Hobday, Claire L.; Bennett, Thomas D.; Fairen-Jimenez, David; Graham, Alexander J.; Morrison, Carole A.; Allan, David R.; Düren, Tina; Moggach, Stephen A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	17.359 ± 0.003 Å
b	17.359 ± 0.003 Å
c	17.359 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5230.9 ± 1.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	110000 kPa
Number of distinct elements	5
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for all reflections	0.1113
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	0.8156
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
204366 (current)	2017-12-20	cif/ Adding structures of 4126882, 4126883, 4126884, 4126885, 4126886, 4126887, 4126888, 4126889, 4126890, 4126891, 4126892, 4126893, 4126894, 4126895 via cif-deposit CGI script.	4126883.cif