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. Author manuscript; available in PMC: 2017 Jan 1.
Published in final edited form as: J Porphyr Phthalocyanines. 2016 Jan-Apr;20(1-4):254–264. doi: 10.1142/S1088424616500206

Table 1.

Brief Crystallographic Data and Data Collection Parameters for the two forms of [Fe(TMP)(4-CNPy)(HIm)]ClO4.

Molecule [Fe(TMP)(4-CNPy)(HIm)]ClO4
CH2Cl2·0.5C6H14 Form A		 [Fe(TMP)(4-CNPy)(HIm)]ClO4
0.25CH2Cl2 Form B
formula C69H69Cl3FeN8O4 C65.25H60.5Cl1.5FeN8O4
FW, amu 1236.57 1129.78
a, Å 15.4318 (12) 15.267 (3)
b, Å 20.696 (2) 20.377 (6)
c, Å 19.970 (5) 19.670 (4)
β, deg 99.256 (14) 98.14 (1)
V, Å3 6295 (2) 6058 (4)
space group P2 1 /n P2 1 /n
Z 4 4
Dc, g/cm3 1.30 1.24
μ, mm−1 0.420 0.365
radiation, MoKα, λ‒ 0.71073 Å 0.71073 Å
temperature, K 127(2) 127(2)
unique data 16241 13051
unique observed data [I > 2σ(I)] 8397 5464
refinement method Full-matrix least-squares on F2 Full-matrix least-squares on F
final R indices [I > 2σ(I)] R1 = 0.086, ωR2 = 0.210 R1 = 0.096, ωR2 = 0.112
final R indices (all data) R1 = 0.168, ωR2 = 0.262