Crystallography Open Database

Information card for entry 1518372

Preview

Coordinates	1518372.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mg-NDI
Chemical name	Mg-NDI
Formula	C69 H35 Mg4 N7 O30
Calculated formula	C69 H35 Mg4 N7 O30
Title of publication	Solid state organic amine detection in a photochromic porous metal organic framework
Authors of publication	Mallick, Arijit; Garai, Bikash; Addicoat, Matthew A.; Petkov, Petko St.; Heine, Thomas; Banerjee, Rahul
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1420
a	34.3413 ± 0.0018 Å
b	10.0447 ± 0.0007 Å
c	17.7382 ± 0.0017 Å
α	90°
β	96.234 ± 0.006°
γ	90°
Cell volume	6082.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1637
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for significantly intense reflections	0.2679
Weighted residual factors for all reflections included in the refinement	0.2975
Goodness-of-fit parameter for all reflections included in the refinement	0.856
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518372.cif
133098	2015-03-06	cif/ Updating files of 1518371, 1518372 Original log message: Adding full bibliography for 1518371--1518372.cif.	1518372.cif
128161	2014-12-06	cif/ Adding structures of 1518371, 1518372 via cif-deposit CGI script.	1518372.cif