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\begin{table}
\caption[Angaben zur Strukturbestimmung von A \textbf{(1)}, B \textbf{(2)} und C \textbf{(3)}.]{Angaben zur Strukturbestimmung von A \textbf{(1)}, B \textbf{(2)} und C \textbf{(3)}.}
\label{tab:StrukturbestimmungvonABC}
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& A & B & C\\
& \textbf{(1)} & \textbf{(2)} & \textbf{(3)}\\
\midrule
Datensatz & A-1 & B-1 & C-1\\
Summenformel & ABC & ABC & ABC\\
\textsl{formula\, moiety} & ABC & ABC & ABC\\
\(M\) (\(\gram\,\reciprocal\mole\)) & 208.19 & 456.45 & 264.29\\
Farbe & farblos & farblos & farblos\\
Habitus & Stab & Stab & Plättchen\\
Dimensionen (in mm) & \(0.20 \times 0.05 \times 0.05\) & \(0.49 \times 0.07 \times 0.05\) & \(0.39 \times 0.29 \times 0.13\)\\
\(T\)/K & 200(2) & 200(2) & 200(2)\\
Strahlung & MoK\(\alpha\) & MoK\(\alpha\) & MoK\(\alpha\)\\
Diffraktometer & KappaCCD & XCalibur3 & XCalibur3\\
Anode & Drehanode & Feinfokusröhre & Feinfokusröhre\\
Aufnahmeleistung (in kW) & 3.025 & 2.48 & 2.00\\
Kristallsystem & orthorhombisch & monoklin & monoklin\\
Raumgruppe & \(P\,n\,n\,2\) & \(C\,2/c\) & \(C\,2/c\)\\
Raumgruppen-Nummer & 34 & 15 & 15\\
Hall-Symbol & P 2 -2n & -C 2yc & -C 2yc\\
\(a\)/\(\angstrom\) & 9.9355(6) & 31.924(7) & 14.181(3)\\
\(b\)/\(\angstrom\) & 10.9596(6) & 5.8918(8) & 15.301(3)\\
\(c\)/\(\angstrom\) & 4.8519(2) & 25.876(4) & 13.5109(18)\\
\(\alpha\)/\(\degree\) & 90.00 & 90.00 & 90.00\\
\(\beta\)/\(\degree\) & 90.00 & 113.195(13) & 93.690(13)\\
\(\gamma\)/\(\degree\) & 90.00 & 90.00 & 90.00\\
\(V\)/\(\angstrom\cubed\) & 528.32(5) & 4473.6(13) & 2925.6(9)\\
\(Z\) & 2 & 8 & 8\\
\(\varrho_{\rm{calc}}\)/(\(\gram\,\centi\meter\rpcubed\)) & 1.309 & 1.355 & 1.200\\
\(\mu\)/(\(\reciprocal{\milli\meter}\)) & 0.243 & 0.157 & 0.190\\
Absorptionskorrektur & --- & multi-scan & analytisch\\
Transmissionsfaktoren & --- & 0.51118--1.00000 & 0.9479--0.9754\\
gemessene Reflexe & 3122 & 7664 & 14139\\
\textsl{unique reflections} & 919 & 3291 & 2296\\
\(R_{\rm{int}}\) & 0.0234 & 0.0947 & 0.0389\\
Mittelwert \(\sigma(I)\)/I & 0.0243 & 0.1374 & 0.0322\\
\(\theta\)/\(\degree\) & 3.72--25.33 & 3.69--23.50 & 3.91--24.04\\
\textsl{completeness} & 0.991 & 0.985 & 0.991\\
Reflexe für Metrik & 3868 & 2057 & ---\\
beobachtete Reflexe (\(I > 2\sigma(I)\))& 848 & 1717 & 1871\\
Wichtung \(x, y\) & 0.0526, 0.2500 & 0.0519, 0.0000 & 0.0000l, 46.797l\\
Extinktion & --- & --- & ---\\
Verfeinerung H-Atome & refU & gemischt & gemischt\\
Flack-Parameter & \(-0.3(2)\) & --- & ---\\
Reflexe & 919 & 3291 & 2296\\
Parameter & 65 & 303 & 229\\
Restraints & 1 & 0 & 0\\
Daten / Parameter & 14.14 & 10.86 & 10.03\\
\(R\) & 0.0394 & 0.0580 & 0.1023\\
w\(R_{\rm{2}}\) & 0.1022 & 0.1262 & 0.2297\\
\(S\) & 1.065 & 0.944 & 1.132\\
\textsl{shift/error}\(_{\rm{max}}\) & 0.000 & 0.000 & 0.045\\
\(\Delta\rho_{\rm{min}}\)/(\(e\,\angstrom\rpcubed\)) & \(-0.192\) (\unit{0.93}{\angstrom}, A) & \(-0.349\) (\unit{1.17}{\angstrom}, A1) & \(-0.486\) (\unit{0.88}{\angstrom}, A361)\\
\(\Delta\rho_{\rm{max}}\)/(\(e\,\angstrom\rpcubed\)) & 0.443 (\unit{0.94}{\angstrom}, A13) & 0.287 (\unit{0.95}{\angstrom}, A1) & 0.666 (\unit{0.06}{\angstrom}, A2)\\
Struktur-Lösung & SIR-97 & SIR-97 & SIR-97\\
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