Crystallography Open Database

Information card for entry 1564134

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Coordinates	1564134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cd4 Cl2 N4 O26
Calculated formula	C28 H34 Cd4 Cl2 N4 O26
SMILES	C1(=O)c2[n]3c(C(=[O][Cd]453(Cl)([O]1[Cd]13([OH2])([n]6c(C(O)=[O]41)cccc6C(=O)O3)([OH2])[OH2])[OH][Cd]134([n]6c(C(=O)[O]1[Cd]17([n]8c(C(=[O]41)O)cccc8C(=O)O7)([OH2])([OH2])[OH2])cccc6C(=[O]3)O)([OH]5)Cl)O)ccc2.O.O
Title of publication	Synthesis, characterization and DFT studies of water stable Cd(II) metal‒organic clusters with better adsorption property towards the organic pollutant in waste water
Authors of publication	Kamal, Samrah; Khalid, Mohd; Shahnawaz Khan, M.; Shahid, M.; Ashafaq, Mo.; I., Mantasha; Shahwaz Ahmad, M.; Ahmad, Musheer; Faizan, Mohd; Ahmad, Shabbir
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	512
Pages of publication	119872
a	8.7148 ± 0.0003 Å
b	10.8555 ± 0.0003 Å
c	12.0902 ± 0.0004 Å
α	70.224 ± 0.001°
β	80.437 ± 0.001°
γ	70.204 ± 0.001°
Cell volume	1011 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
267505 (current)	2021-07-13	cif/ Adding structures of 1564133, 1564134 via cif-deposit CGI script.	1564134.cif