Table 1. Unit Cell and Select Crystallographic Parameters Determined by Rietveld Refinement or by DFT^a.

Rietveld	a, b	c	Ni–N1	Ni–X	Ni–X–Ni
Ni2F0.83Cl0.17BTDD	38.6092(5)	8.0929(1)	2.02(2)	2.06(2)	112.2(2)°
Ni2Cl2BTDD	38.5282(5)	8.1888(1)	2.04(2)	2.384(3)	92.4(2)°
Ni2Br2BTDD	38.4250(2)	8.2077(1)	2.03(1)	2.503(1)	87.4(2)°

DFT	a, b	c	Ni–N1	Ni–X	Ni–X–Ni
Ni2F2BTDD	38.846	7.663	1.91	2.02	100.4°
Ni2Cl2BTDD	38.507	7.932	1.92	2.33	87.9°
Ni2Br2BTDD	38.364	8.009	1.92	2.46	83.8°
Ni2(OH)2BTDD	38.897	7.807	1.92	1.99	104.0°

^aDistances are in Å; N₁ is the central triazolate nitrogen.