Crystallography Open Database

Information card for entry 7048551

Preview

Coordinates	7048551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cu N4 O4 S
Calculated formula	C14 H8 Cu N4 O4 S
Title of publication	A rational design and green synthesis of 3D metal organic frameworks containing a rigid heterocyclic nitrogen-rich dicarboxylate: structural diversity, CO<sub>2</sub> sorption and selective sensing of 2,4,6-TNP in water.
Authors of publication	Gogia, Alisha; Mandal, Sanjay K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	7
Pages of publication	2388 - 2398
a	11.018 ± 0.0012 Å
b	11.018 ± 0.0012 Å
c	21.837 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2295.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
224302 (current)	2019-11-08	cif/ Updating files of 7048550, 7048551 Original log message: Adding full bibliography for 7048550--7048551.cif.	7048551.cif
212962	2019-01-11	cif/ Adding structures of 7048550, 7048551 via cif-deposit CGI script.	7048551.cif