Crystallography Open Database

Information card for entry 8105701

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Coordinates	8105701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 N4 Ni O5
Calculated formula	C36 H26 N4 Ni O5
SMILES	[Ni]123(OC(=O)c4[n]3c(ccc4)c3ccccc3)(OC(=O)c3[n]2c(ccc3)c2ccccc2)[n]2cccc3c2c2[n]1cccc2cc3.O
Title of publication	The crystal structure of [(1,10-phenanthroline-κ2 N,N)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)nickel(II)] monohydrate, C36H26N4O5Ni
Authors of publication	Wang, Li-Hua; Tai, Xi-Shi; Ren, Xiu-Jie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	3
Pages of publication	377 - 379
a	10.586 ± 0.0009 Å
b	10.6497 ± 0.0006 Å
c	26.4492 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2981.8 ± 0.3 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
277385 (current)	2022-08-24	cif/ Adding structures of 8105701 via cif-deposit CGI script.	8105701.cif