Crystallography Open Database

Information card for entry 4333528

Preview

Coordinates	4333528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 Li4 N3 O12
Calculated formula	C36 H27 Li4 N3 O12
Title of publication	Luminescent Li-Based Metal-Organic Framework Tailored for the Selective Detection of Explosive Nitroaromatic Compounds: Direct Observation of Interaction Sites
Authors of publication	Tae Kyung Kim; Jae Hwa Lee; Dohyun Moon; Hoi Ri Moon
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	589 - 595
a	28.71 ± 0.006 Å
b	28.737 ± 0.006 Å
c	12.883 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10629 ± 4 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	5
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.2087
Residual factor for significantly intense reflections	0.1906
Weighted residual factors for significantly intense reflections	0.4563
Weighted residual factors for all reflections included in the refinement	0.4817
Goodness-of-fit parameter for all reflections included in the refinement	2.042
Diffraction radiation wavelength	0.9 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179438 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35.	4333528.cif
99323	2014-01-31	cif/ Adding structures of 4333528 via cif-deposit CGI script.	4333528.cif