Crystallography Open Database

Information card for entry 4508522

Preview

Coordinates	4508522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H42 N4 Na2 O20 S2
Calculated formula	C22 H42 N4 Na2 O20 S2
SMILES	c12ccccc1NN=C(C(C)=[O][Na]1([OH2])(OS2(=O)=O)([OH2])[OH2][Na]2([O]=C(C(C(=O)C)=NNc3c(cccc3)S(=O)(=O)O2)C)([OH2])([OH2])[OH2]1)C(=O)C.O.O.O.O
Title of publication	Structural Versatility of Alkali Metal Coordination Polymers Driven by Arylhydrazones of β-Diketones
Authors of publication	Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Kirillov, Alexander M.; Kopylovich, Maximilian N.; Mizar, Archana; Pombeiro, Armando J. L.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	5076
a	6.7694 ± 0.0003 Å
b	11.5358 ± 0.0005 Å
c	11.5612 ± 0.0005 Å
α	78.143 ± 0.002°
β	88.395 ± 0.003°
γ	82.401 ± 0.002°
Cell volume	875.8 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0791
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179621 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/85.	4508522.cif
91538	2013-12-13	cif/ Adding structures of 4508521, 4508522, 4508523, 4508524, 4508525 via cif-deposit CGI script.	4508522.cif