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appendix_cif.tex
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\chapter{Crystallographic Information for Referenced Systems}
\label{ap: cif}
The crystal information for the molecular systems that are studied in the works of this thesis
is given in Tables~\ref{tab: cif1} and~\ref{tab: cif2}.
%
\textbf{1}--\textbf{3} refer to (EDO-TTF)\textsubscript{2}X of Chapter~\ref{ch: UED-EDO}
where X = PF\textsubscript{6}, AsF\textsubscript{6}, and SbF\textsubscript{6} respectively;
\textbf{a} and \textbf{b} denote the HT and LT phases.
\textbf{4a} and \textbf{4b} refer to the open-ring and closed-ring isomers of PFC in Chapter~\ref{ch: UED-DAE}.
\textbf{5} refers to the LS state of BPY in Section~\ref{sec: TA-BPY};
\textbf{6a} and \textbf{6b} refer to the HS and LS state of (AZA) in Section~\ref{sec: UED-AZA}.
%
The crystal data for \textbf{1a}--\textbf{3b} is from Ref.~\cite{NakanoX};
\textbf{4a} and \textbf{4b}, Ref.~\cite{Irie2001};
\textbf{5}, Ref.~\cite{Dick1998};
\textbf{6a} and \textbf{6b}, Ref.~\cite{Guionneau1999}.
For reference, \textbf{1b}--\textbf{3b} have 94 atoms in their unit cells;
\textbf{4a} and \textbf{4b}, 236; \textbf{5}, 150; \textbf{6a} and \textbf{6b}, 316.
% Full crystal structure here?
\begin{table}[htp!]
\centering
\renewcommand*{\arraystretch}{1.5}{
\begin{tabular}{ C{1.8cm} c c c c c }
\toprule
Identifier & Empirical Formula & Space Group & $T$~(K) & $Z$ & $V$~(\AA$^3$) \\
\midrule
\textbf{1a} & C\textsubscript{16}H\textsubscript{12}O\textsubscript{4}F\textsubscript{6}S\textsubscript{8}P & P$\overline{1}$ & 300 & 1 & 604.6 \\
\textbf{1b} & C\textsubscript{16}H\textsubscript{12}O\textsubscript{4}F\textsubscript{6}S\textsubscript{8}P & P$\overline{1}$ & 150 & 2 & 1165.2 \\
\textbf{2a} & C\textsubscript{16}H\textsubscript{12}O\textsubscript{4}F\textsubscript{6}S\textsubscript{8}As & P$\overline{1}$ & 300 & 1 & 613.7 \\
\textbf{2b} & C\textsubscript{16}H\textsubscript{12}O\textsubscript{4}F\textsubscript{6}S\textsubscript{8}As & P$\overline{1}$ & 150 & 2 & 1180.2 \\
\textbf{3a} & C\textsubscript{16}H\textsubscript{12}O\textsubscript{4}F\textsubscript{6}S\textsubscript{8}Sb & P$\overline{1}$ & 300 & 1 & 626.8 \\
\textbf{3b} & C\textsubscript{16}H\textsubscript{12}O\textsubscript{4}F\textsubscript{6}S\textsubscript{8}Sb & P$\overline{1}$ & 150 & 2 & 1205.3 \\
\textbf{4a} & C\textsubscript{29}H\textsubscript{22}F\textsubscript{6}S\textsubscript{2} & C2/c & 298 & 4 & 2563.6 \\
\textbf{4b} & C\textsubscript{29}H\textsubscript{22}F\textsubscript{6}S\textsubscript{2} & P2\textsubscript{1}/c & 296 & 4 & 2491.3 \\
\textbf{5} & C\textsubscript{30}H\textsubscript{24}F\textsubscript{12}FeN\textsubscript{6}P\textsubscript{2} & P$\overline{3}$c1 & 293 & 2 & 1561.4 \\
\textbf{6a} & C\textsubscript{38}H\textsubscript{28}FeN\textsubscript{10}S\textsubscript{2} & P2$_1$/c & 295 & 4 & 3777.45 \\
\textbf{6b} & C\textsubscript{38}H\textsubscript{28}FeN\textsubscript{10}S\textsubscript{2} & P2$_1$/c & 110 & 4 & 3605.92 \\
\bottomrule
\end{tabular}
}
\caption{XRD crystal information of the referenced molecular systems.
$T$ is the sample temperature, $Z$ is the number of formula units, and $V$ is the volume of the unit cell.}
\label{tab: cif1}
\end{table}
\begin{table}[htp!]
\centering
\renewcommand*{\arraystretch}{1.5}{
\begin{tabular}{ C{1.8cm} cccccc}
\toprule
Identifier & $a_1$~(\AA) & $a_2$~(\AA) & $a_3$~(\AA) &
$\alpha_1$~($^\circ$) & $\alpha_2$~($^\circ$) & $\alpha_3$~($^\circ$) \\
\midrule
\textbf{1a} & 7.195 & 7.343 & 11.944 & 93.485 & 75.163 & 97.418 \\
\textbf{1b} & 9.756 & 11.082 & 11.184 & 101.651 & 100.260 & 88.607 \\
\textbf{2a} & 7.218 & 7.349 & 12.084 & 93.379 & 74.811 & 97.077 \\
\textbf{2b} & 9.789 & 11.113 & 11.270 & 101.647 & 100.612 & 88.434 \\
\textbf{3a} & 7.277 & 7.361 & 12.256 & 93.013 & 74.201 & 97.029 \\
\textbf{3b} & 9.818 & 11.187 & 11.424 & 101.692 & 101.180 & 88.290 \\
\textbf{4a} & 24.023 & 8.466 & 13.350 & 90 & 109.235 & 90 \\
\textbf{4b} & 18.472 & 10.884 & 10.659 & 90 & 100.87 & 90 \\
\textbf{5} & 10.515 & 10.515 & 16.306 & 90 & 90 & 120 \\
\textbf{6a} & 15.155 & 14.623 & 17.068 & 90 & 92.95 & 90 \\
\textbf{6b} & 15.038 & 14.396 & 16.677 & 90 & 92.84 & 90 \\
\bottomrule
\end{tabular}
}
\caption{Lattice parameters of the referenced molecular systems.}
\label{tab: cif2}
\end{table}