C638: Inorganic Chemistry Seminar (Fall 2002)

Cambridge Structural Database Search

You will be working on one of the MolViz SGI workstations, pchem01-06, located in room A701. If you need a key for A701, get a key authorization card from the business office and have it signed by Frank Gao

The CSD database, ConQuest and Mercury programs are also available on the PC #1 - #9 in the chemistry library. You may also work on one of these PC's. It would be convenient to those who is not familiar with UNIX. And, you could view tabulated results with Excel on PC/windows.

Mercury is a freeware which you can download from the CCDC web site onto you own PC.

If you have any question about CSD database search or about this course page, talk to Frank Gao (office: A423A, phone: 855-6821, Email: ).

How to start ConQuest

On Silicon Graphics workstation

• Login to the class account on one of the MolViz SGI workstations.
• There are two ways to start the program:
1. Double-click on the ConQuest 1.4 icon on the desktop, or
2. Type cq in a UNIX shell (with the mouse cursor positioned in the UNIX shell).
   (To open a UNIX shell: Click the left mouse button on Desktop on the toolchest in the top left corner of the screen, then click on UNIX shell in the resulting pop-up menu).
• If you start ConQuest when someone else is using the same program on a different workstation with the class account, you will see a pop-up panel with message "Searches left from previous session(s)". Select leave and then Okey to continue.
• If you are not familiar with UNIX, take a look at the UNIXhelp on-line manual and the UNIX commands quick list.

On PC/Windows

• Login to your account.
• Double-click on the ConQuest 1.4 icon on the windows desktop. If you can not find the icon, launch the ConQuest 1.4 program from Start following the path Start - Programs - CCDC - ConQuest 1.4.

• Most selections are performed by a single click with the left mouse button.
• Searches for text are not case sensitive, i.e. it does not matter whether upper or lower case is used. However, when you specify UNIX files and directories, those texts are case-sensitive.
• Before typing text into an input box, the box should be activated by clicking on that box.
• For most input boxes, the color will become pink if the input is invalid.
• Buttons are inactivated (gray colored) when they cannot be used. This is usually because the user has not provided sufficient information for these buttons.
• Most dialogue windows have the following four buttons:
  • Search - starts a search with the query that has been defined in the dialogue window, then closes the window and store the query in the Build Queries and Combine Queries screens.
  • Store - stores the query in the Build Queries and Combine Queries screens without starting a search, and closes the dialogue window.
  • Cancel - cancels all inputs and closes the dialogue window.
  • Reset - deletes all input but leaves the dialogue window open.

1. Click on the View Databases icon in the top menu to browse all CSD data entries in alphabetical order.
2. Click on the Help icon on the top menu, then click Help Index or Tutorials in the following pop-up menu to see the online ConQuest manual or Tutorials. This will start the Netscape browser.
3. Click on File and then Exit to exit the program. If you have performed searches, the program will remind you to save those searches before exit.

Problem Sets

• Problem Set 1