Crystallography Open Database

Information card for entry 4106746

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Coordinates	4106746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H74 F5 N Ni P2
Calculated formula	C48 H74 F5 N Ni P2
Title of publication	Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes
Authors of publication	Torsten Beweries; Lee Brammer; Naseralla A. Jasim; John E. McGrady; Robin N. Perutz; Adrian C. Whitwood
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14338 - 14348
a	13.9158 ± 0.0012 Å
b	16.9189 ± 0.0014 Å
c	9.782 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2303.1 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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