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The PXRD pattern of [Ni(btdt)2, 2) was indexed using the program DICVOL Boultif, A, Löuer, D. J. Appl. Crystallogr. 2004, 37, 724-731, giving the triclinic unit cell with a, 6.6102 Å, b, 7.2322 Å, c, 12.8340 Å, α, 89.58°, β, 93.03°, γ, 112.311°, and V, 566.767 Å3
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3.
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0036895497
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The structure was solved using a parallel tempering approach implemented in the program FOX (Favre-Nicolin, V.; Cerny, R. J. Appl. Crystallogr. 2002, 35, 734-743. FOX, free objects for crystallography: A modular approach to ab initio structure determination from powder diffraction).
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The structure was solved using a parallel tempering approach implemented in the program FOX (Favre-Nicolin, V.; Cerny, R. J. Appl. Crystallogr. 2002, 35, 734-743. FOX, "free objects for crystallography": A modular approach to ab initio structure determination from powder diffraction).
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34548351284
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Rietveld refinements were alternated with Fourier difference maps, using the GSAS program (Larson, A. C; Von Dreele, R. B. General Structure Analysis System (GSAS); Los Alamos National Laboratory Report LAUR 86-748; Los Alamos National Laboratory, Los Alamos, NM, 2004).
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Rietveld refinements were alternated with Fourier difference maps, using the GSAS program (Larson, A. C; Von Dreele, R. B. General Structure Analysis System (GSAS); Los Alamos National Laboratory Report LAUR 86-748; Los Alamos National Laboratory, Los Alamos, NM, 2004).
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27
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34548368576
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Final Rietveld refinement results for [Ni(btdt)2, 2, Mr, 691.70, triclinic, space group P1, a, 6.7203(16) Å, b, 7.3808(12) Å, c, 12.5627(33) Å, α, 87.141(21)°, β, 93.624(35)°, γ, 111.799-(12)°, V, 577.17(22) Å3, Z, 1, ρ, 1.964 g cm-3, RP, 0.0843, R wP, 0.1253, RF, 0.0824, R wP(expected, 0.0658, for 3850 data points collected in the range of 3° ≤ 2θ ≤ 60°, where RP, Σ|yobs, ycalc|y obs, RwP, Σw(yobs, ycalc)2/Σw(yobs) 2]1/2; RF, Σ\Fo, Fc|/Σ
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1/2.
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