. 2015 Mar 31;54(8):3835–3850. doi: 10.1021/acs.inorgchem.5b00017

Table 9. Crystal, Intensity Collection, and Refinement Data.

	[Tm^{Bu^t}]CdO₂C(C₆H₄-4-Me)·0.5MeCN	[Tm^{Bu^t}]CdO₂C(C₆H₄-4-F)·2(C₆H₆)	[Tm^{Bu^t}]CdO₂C(C₆H₃-2,6-F₂)	[Tm^{Bu^t}]CdO₂C(C₆H₃-3,5-F₂)·(Et₂O)	[Tm^{Bu^t}]CdO₂C(C₃H₆Ph)	[Tm^{Bu^t}]CdO₂C(9-An)·(C₆H₆)	[Tm^{Bu^t}]CdSC(O)Ph·(C₆H₆)
lattice	triclinic	monoclinic	monoclinic	monoclinic	monoclinic	monoclinic	triclinic
formula	C₆₀H₈₅B₂Cd₂N₁₃O₄S₆	C₄₀H₅₀BCdFN₆O₂S₃	C₂₈H₃₇BCdF₂N₆O₂S₃	C₃₂H₄₇BCdF₂N₆O₃S₃	C₃₁H₄₅BCdN₆O₂S₃	C₄₂H₄₉BCdN₆O₂S₃	C₃₄H₄₅BCdN₆OS₄
formula weight	1491.19	885.25	747.03	821.15	753.12	889.26	805.21
space group	P1̅	P2₁/n	P2₁/n	P2₁/c	P2₁/c	P2₁/c	P1̅
a/Å	14.618(2)	12.9391(17)	10.0324(7)	11.0534(7)	19.603(3)	19.0524(17)	10.6011(15)
b/Å	14.677(2)	13.6148(18)	11.0195(8)	18.2044(11)	11.4701(15)	10.7547(9)	11.0621(16)
c/Å	19.035(3)	24.852(4)	30.106(2)	18.9143(11)	15.472(2)	22.323(2)	15.950(2)
α/deg	67.915(2)	90	90	90	90	90	87.140(2)
β/deg	89.636(2)	104.782(2)	90.4850(10)	90.5360(10)	97.844(2)	113.1060(10)	87.683(2)
γ/deg	67.224(2)	90	90	90	90	90	86.158(2)
V/Å³	3442.8(8)	4233.2(10)	3328.2(4)	3805.8(4)	3446.5(8)	4207.1(6)	1862.6(4)
Z	2	4	4	4	4	4	2
temperature (K)	150(2)	150(2)	150(2)	130(2)	150(2)	150(2)	150(2)
radiation (λ, Å)	0.710 73	0.710 73	0.710 73	0.710 73	0.710 73	0.710 73	0.710 73
ρ (calcd), g cm^–3	1.438	1.389	1.491	1.433	1.451	1.404	1.436
μ (Mo Kα), mm^–1	0.854	0.709	0.891	0.788	0.853	0.711	0.847
θ max, deg	28.28	30.66	30.61	30.51	30.83	30.68	30.51
no. of data collected	48 367	65 990	53 280	60 420	54 741	67 089	29 077
no. of data used	17 098	13 067	10 252	11 617	10 769	13 021	11 263
no. of parameters	813	500	401	448	410	563	437
R₁ [I > 2σ(I)]	0.0310	0.0384	0.0526	0.0290	0.0660	0.0526	0.0447
wR₂ [I > 2σ(I)]	0.0655	0.0768	0.0846	0.0669	0.1035	0.0885	0.0807
R₁ [all data]	0.0470	0.0622	0.1238	0.0394	0.1699	0.1205	0.0749
wR₂ [all data]	0.0723	0.0868	0.1045	0.0728	0.1312	0.1099	0.0909
GOF	1.020	1.033	1.002	1.035	1.012	1.003	1.013
R_int	0.0359	0.0555	0.1345	0.0323	0.1691	0.1292	0.0496