Crystallography Open Database

Information card for entry 2311376

Preview

Coordinates	2311376.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Aqua-<i>trans</i>-bis(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
Formula	C11 H17 N Ni O7 S2
Calculated formula	C11 H17 N Ni O7 S2
SMILES	c12C(=O)O[Ni]3([n]1c(ccc2)C(=O)O3)([OH2])([O]=S(C)C)[O]=S(C)C
Title of publication	Crystal structure of aqua-<i>trans</i>-bis-(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)nickel(II).
Authors of publication	Liu, Chen; Felts, Ashley C.; Takahashi, Daisuke; Kinden, Wesley S.; Abboud, Khalil A.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	777 - 779
a	9.8767 ± 0.0005 Å
b	11.4597 ± 0.0005 Å
c	14.3166 ± 0.0007 Å
α	90°
β	104.458 ± 0.0007°
γ	90°
Cell volume	1569.1 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0162
Residual factor for significantly intense reflections	0.0159
Weighted residual factors for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311376.cif
245835	2019-12-25	cif/ Adding structures of 2311376 via cif-deposit CGI script.	2311376.cif