Crystallography Open Database

Information card for entry 2021667

2021666 << 2021667 >> 2021668

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Structure parameters

Chemical name	<i>catena</i>-Poly[[triaquacadmium(II)]-μ-croconato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^]
Formula	C5 H6 Cd O8
Calculated formula	C5 H6 Cd O8
SMILES	[Cd]12(OC3=C(O1)C(=O)C(=O)C3=O)([OH2])([OH2])([OH2])[O]=C1C(=[O]2)C2=C(O[Cd](O2)([OH2])([OH2])[OH2])C1=O
Title of publication	Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable differences in coordination patterns: a structural and spectroscopic study
Authors of publication	Silverman, Joshua A.; Mathivathanan, Logesh; Govor, Evgen V.; Raptis, Raphael G.; Kavallieratos, Konstantinos
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	6.5123 ± 0.0003 Å
b	8.8174 ± 0.0004 Å
c	13.8763 ± 0.0006 Å
α	90°
β	96.053 ± 0.001°
γ	90°
Cell volume	792.36 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	297.96 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0166
Residual factor for significantly intense reflections	0.0146
Weighted residual factors for significantly intense reflections	0.0365
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
216000 (current)	2019-06-15	cif/ hkl/ Adding structures of 2021666, 2021667 via cif-deposit CGI script.	2021667.cif 2021667.hkl