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. 2022 Feb 15;61(8):3527–3539. doi: 10.1021/acs.inorgchem.1c03492

Table 2. Crystal Data for Compounds 2 and 3.

	compound 2 · THF	compound 3
empirical formula	C₁₂H₁₅Au₃I₄N₆·C₄H₈O	C₁₃H₁₈Au₃IN₆
formula weight	1413.90	976.14
temperature	200 K	250 K
wavelength	0.71073 Å	0.71073 Å
crystal system	monoclinic	monoclinic
space group	P2₁/n	P2₁/c
Hall group	–P2yn	–P2ybc
unit-cell dimensions	a = 12.3839(4) Å	a = 13.7696(9) Å
	b = 14.7473(4) Å	b = 9.6146(6) Å
	c = 15.7657(5) Å	c = 14.6662(10) Å
	β = 107.066(1)°	β = 95.941(2)°
volume	2752.49(15) Å³	1931.2(2) Å³
Z	4	4
Density (calculated)	3.412 g/cm³	3.357 g/cm³
absorption coefficient, μ	20.457 mm^–1	24.339 mm^–1
F(000), F(000′)	2472.0, 2443.69	1712.0, 1689.36
T_min, T_max	0.4586, 0.7460	0.546, 0.746
Theta(max), data completeness	30.087, 0.998	29.257, 0.999
R (reflections)	0.0184 (7785)	0.0314(4666)
wR2 (reflections)	0.0434 (8079)	0.0877(5250)
S	1.008	1.006
Npar	289	208