本論文是我碩士班期間的研究成果。主要包含兩個部份，第一部份是X光繞射的基本原理和解小分子晶體的基礎理論，第二部份則列出個人所解的十個化合物的單晶結構，並探討以下十種化合物的晶體結構的堆疊情形與分子間作用力的影響，最後得到□-□交互作用與氫鍵至少貢獻一維的堆疊，X-H…Cg交互作用在部分晶體中扮演重要的堆疊角色。
本論文中單晶繞射數據的蒐集，是由清大化學系貴重儀器中心的X光繞射儀蒐集，由廖芬鈴小姐所操作並定所有繞射數據的米勒指標，個人再利用SHELX97決定初始相位與精算參數，並使用PLATON、ORTEP32和Mercury三套軟體繪製分子圖及分子堆疊圖。

十種化合物的名稱與最後R值如下：
1. Diazido-bis(1-ethyl-2-(naphthyl-b-azo)imidazole-N,N’)manganese(II)
R=0.0431
2. Dithiocyanato-bis(1-ethyl-2-(naphthyl-b-azo)imidazole-N,N’)manganese(II)
R=0.0556
3. Diazido-bis(1-ethyl-2-(naphthyl-b-azo)imidazole-N)cobalt(II)
R=0.0554
4. Diazido-bis(1-methyl-2-(phenylazo)imidazole-N,N’)nickel(II)
R=0.0467
5. catena-((□2-Azido-N,N)-(□2-azido-N,N'')-(1-ethyl-2-(phenylazo)imidazole-N,N')manganese(II))
R=0.0530
6. Diaqua-bis(8-Aminoquinoline-N,N’)zinc(II) dinitrate
R=0.0341
7. Dinitrato-bis(2-(N-(2-naphthyl)iminomethyl)pyridine-N,N’)cadmium(II)
R=0.0338
8. Chloro-(S-ethyl-(1-ethyl-2-(phenylazo)imidazole-N,N’,S))-(S-ethyl-(1-ethyl-2-(phenylazo)imidazole-N,N’))ruthenium(II) perchlorate
R=0.0380
9. Bis(selenoisocyanate-N)-bis(1-(2-Aminoethyl)piperidine-N,N’)nickel(II)
R=0.0389
10. 2-[(3’-phenyl)azo]imidazole
R=0.0438

This thesis is my research results during my master degree study. It includes mainly two parts. First, it contains the basic principles of the X-ray diffraction and the fundamental theory of determining the crystal structures. In the second part, it provides the structure determination of ten single crystals. The packing of the crystal structures and influence of intermolecular interaction are discussed in the thesis. Some crucial results are that □-□□interactions and hydrogen bonds contribute at least one dimension packing and X-H…Cg interactions play a important role in some crystals.
The diffraction data of single crystals in this thesis were collected by the Instrument Center. SHELX97 was used to solve the initial phase and refine all parameters. The programs of PLATON, ORTEP32 and Mercury were applied to draw the molecular pictures and molecular packing.

The compound names and R values of the ten crystals are as following：
1. Diazido-bis(1-ethyl-2-(naphthyl-b-azo)imidazole-N,N’)manganese(II)
R=0.0431
2. Dithiocyanato-bis(1-ethyl-2-(naphthyl-b-azo)imidazole-N,N’)manganese(II)
R=0.0556
3. Diazido-bis(1-ethyl-2-(naphthyl-b-azo)imidazole-N)cobalt(II)
R=0.0554
4. Diazido-bis(1-methyl-2-(phenylazo)imidazole-N,N’)nickel(II)
R=0.0467
5. catena-((□2-Azido-N,N)-(□2-azido-N,N'')-(1-ethyl-2-(phenylazo)imidazole-N,N')manganese(II))
R=0.0530
6. Diaqua-bis(8-Aminoquinoline-N,N’)zinc(II) dinitrate
R=0.0341
7. Dinitrato-bis(2-(N-(2-naphthyl)iminomethyl)pyridine-N,N’)cadmium(II)
R=0.0338
8. Chloro-(S-ethyl-(1-ethyl-2-(phenylazo)imidazole-N,N’,S))-(S-ethyl-(1-ethyl-2-(phenylazo)imidazole-N,N’))ruthenium(II) perchlorate
R=0.0380
9. Bis(selenoisocyanate-N)-bis(1-(2-Aminoethyl)piperidine-N,N’)nickel(II)
R=0.0389
10. 2-[(3’-phenyl)azo]imidazole
R=0.0438

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