Crystallography Open Database

Information card for entry 7218177

Preview

Coordinates	7218177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 N4 O2 Zn
Calculated formula	C9 H6 N4 O2 Zn
Title of publication	Photoluminescence of the first examples of metal‒organic frameworks with two novel tetrazolatephenyl acetic acid derivatives: an experimental and theoretical study
Authors of publication	Calahorro, Antonio J.; Macchi, Piero; Salinas-Castillo, Alfonso; Sebastián, Eider San; Seco, José M.; Rodríguez-Diéguez, Antonio
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	45
Pages of publication	10492
a	10.4858 ± 0.0003 Å
b	18.8309 ± 0.0006 Å
c	4.813 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	950.36 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180512 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218177.cif
126343	2014-11-06	cif/ Updating files of 7218177, 7218178 Original log message: Adding full bibliography for 7218177--7218178.cif.	7218177.cif
124083	2014-09-23	cif/ Adding structures of 7218177, 7218178 via cif-deposit CGI script.	7218177.cif