Crystallography Open Database

Information card for entry 4122827

Preview

Coordinates	4122827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N2 Ni O6
Calculated formula	C36 H34 N2 Ni O6
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	6 ± 0.0012 Å
b	7 ± 0.0014 Å
c	17.544 ± 0.003 Å
α	97.67 ± 0.03°
β	96.82 ± 0.03°
γ	96 ± 0.03°
Cell volume	719.6 ± 0.3 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	0.032
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	4122827.cif
127052	2014-11-12	cif/ Updating files of 4122826, 4122827, 4122828 Original log message: Adding full bibliography for 4122826--4122828.cif.	4122827.cif
125691	2014-10-22	cif/ Adding structures of 4122827 via cif-deposit CGI script.	4122827.cif