Self-Assembly of Cluster-Based Nanoscopic Supramolecules into One-Dimensional Coordination Polymers

Table 2

Crystal data and structure refinement for the complexes.

	1	2	3
Formula	C86H88Cl12Mn4N16Nb6O16	C93H106.50Cl12Mn4N17.50Nb6O18	C178H186Cl24Mn8N34Nb12O36
Mr.	2804.34	2960.08	5782.89
Cryst. System	Monoclinic	Triclinic	Triclinic
space group	P2(1)/n	P-1	P-1
a/Å	16.1629(10)	13.1923(16)	16.9662(17)
b/Å	21.2740(13)	14.2188(17)	17.6917(18)
c/Å	16.4062(10)	16.3598(19)	18.0631(18)
α/deg	90	97.737(2)	74.184(2)
β/deg	115.7020(10)	100.990(2)	74.198(2)
γ/deg	90	102.532(2)	75.567(2)
V (Å^3)/Z	5083.1(5)/2	2890.7(6)/1	4928.9(9)/1
dcalcd, g/cm^3	1.832	1.700	2.745
F(000)	2788	1481	3780
θ range (°)	3.80∼27.50	3.83∼27.50	3.76∼22.00
Reflections collected/unique	44244/11634	25667/13079	27232/12018
R(int)	0.0521	0.0327	0.0280
Goodness-of-fit on F^2	1.159	1.028	1.048
𝑅1,*𝑤𝑅2^∗∗
I > 2σ (I)	𝑅1=0.0577, 𝑤𝑅2=0.1046	𝑅1=0.0435, 𝑤𝑅2=0.1049	𝑅1=0.0974, 𝑤𝑅2=0.2674
all data	𝑅1=0.0743, 𝑤𝑅2=0.1092	𝑅1=0.0581, 𝑤𝑅2=0.1130	𝑅1=0.1081, 𝑤𝑅2=0.2764
Max/mean shift in final cycle	0.001/0.000	0.001/0.000	0.309/0.023

^∗𝑅₁=∑(‖𝐹_𝑜|−|𝐹_𝑐‖)/∑|𝐹_𝑜|, ^∗∗𝑤𝑅₂={∑𝑤[(𝐹²_𝑜−𝐹²_𝑐)]/∑𝑤[(𝐹²_𝑜)²]}^0.5, 𝑤=[𝜎²(𝐹²_𝑜)+(𝑎𝑃)²+𝑏𝑃]⁻¹, where 𝑃=(𝐹²_𝑜+2𝐹²_𝑐)/3].𝟏, 𝑎=0.0322, 𝑏=15.5540; 2, 𝑎=0.0598, 𝑏=0.8822; 3, 𝑎=0.1589, 𝑏=80.8760.