Crystallography Open Database

Information card for entry 2311364

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Structure parameters

Chemical name	Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(1,3-thiazole-2-thiolato-κ^2^<i>S</i>^2^,<i>N</i>)nickel(II) hexafluoridophosphate 1,4-dioxane sesquisolvate
Formula	C33 H30 F6 N5 Ni O3 P S2
Calculated formula	C33 H30 F6 N5 Ni O3 P S2
Title of publication	Crystal structure of bis-(1,10-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')(1,3-thia-zole-2-thiol-ato-κ<sup>2</sup><i>S</i><sup>2</sup>,<i>N</i>)nickel(II) hexa-fluorido-phosphate 1,4-dioxane sesquisolvate.
Authors of publication	Kai, Keisuke; Hamaguchi, Tomohiko; Ando, Isao
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 4
Pages of publication	590 - 593
a	9.18 ± 0.0002 Å
b	12.146 ± 0.0002 Å
c	14.9005 ± 0.0003 Å
α	88.49 ± 0.002°
β	89.166 ± 0.002°
γ	83.278 ± 0.002°
Cell volume	1649.31 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	2311364.cif
245828	2019-12-25	cif/ Adding structures of 2311364 via cif-deposit CGI script.	2311364.cif