Crystallography Open Database

Information card for entry 7229768

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Coordinates	7229768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Br2 N2 Ni O4
Calculated formula	C20 H22 Br2 N2 Ni O4
SMILES	c1c(ccc[n]1[Ni]12(OC(=CC(=[O]1)C)C)([n]1cc(ccc1)Br)OC(=CC(=[O]2)C)C)Br
Title of publication	Testing the limits of halogen bonding in coordination chemistry
Authors of publication	Borovina, Mladen; Kodrin, Ivan; Đaković, Marijana
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	5
Pages of publication	539
a	7.9966 ± 0.0005 Å
b	9.5422 ± 0.0007 Å
c	15.2152 ± 0.0008 Å
α	90°
β	97.623 ± 0.006°
γ	90°
Cell volume	1150.74 ± 0.13 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0812
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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