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. Author manuscript; available in PMC: 2007 Jan 31.
Published in final edited form as: Acta Crystallogr Sect E Struct Rep Online. 2006 Jul;62(7):o2815–o2816. doi: 10.1107/S1600536806021817
Refinement
Refinement on F2 H atoms treated by a mixture of
R[F2 > 2σ(F2)] = 0.067   independent and constrained
wR(F2) = 0.231   refinement
S = 1.00 w = 1/[σ2(Fo2) + (0.1544P)2]
4996 reflections   where P = (Fo2 + 2Fc2)/3
434 parameters (Δ/σ)max < 0.001
Δρmax = 0.52 e Å−3
Δρmin = −0.56 e Å−3