Crystallography Open Database

Information card for entry 4122826

Preview

Coordinates	4122826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H88 Mg2 N4 O16
Calculated formula	C102 H88 Mg2 N4 O16
Title of publication	Tuning the luminescence of metal-organic frameworks for detection of energetic heterocyclic compounds.
Authors of publication	Guo, Yuexin; Feng, Xiao; Han, Tianyu; Wang, Shan; Lin, Zhengguo; Dong, Yuping; Wang, Bo
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15485 - 15488
a	9 ± 0.0018 Å
b	15 ± 0.003 Å
c	17 ± 0.003 Å
α	83 ± 0.03°
β	77 ± 0.03°
γ	87 ± 0.03°
Cell volume	2218.8 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122826.cif
127052	2014-11-12	cif/ Updating files of 4122826, 4122827, 4122828 Original log message: Adding full bibliography for 4122826--4122828.cif.	4122826.cif
125690	2014-10-22	cif/ Adding structures of 4122826 via cif-deposit CGI script.	4122826.cif