2008 Summer Course - Small Molecule Crystallography

The 2008 ACA Summer Course on Small Molecule Crystallography was held on the Indiana University of Pennsylvania campus July 7th through July 16th, 2008.  The course extensively covered both single crystal and powder diffraction.























Additional Information

Course Curriculum and Schedule

Invited Faculty







The 2008 ACA Summer Course on Small Molecule Crystallography was held on the Indiana University of Pennsylvania campus July 7th through July 16th, 2008. The course extensively covered both single crystal and powder diffraction. Fifteen experts from academia, national laboratories and industry volunteered their time and energy to provide a strong scientific education in the basic principles of crystallography. This type of education is sorely needed by the scientific community for as the demand for crystallographic information is rapidly growing, the opportunity for an education in the basic principles of crystallography has been steadily vanishing.

This year 19 students attended from the United States, Uruguay and Brazil. The 10-day course included 8 days of instructions (lectures in the morning, workshops in the afternoon and computer tutorials at night), a day to tour Pittsburgh and a day allotted to final student presentations. On the final day of the course, 15 of the 19 students submitted a questionnaire to evaluate the course. This feedback has been instrumental in continued growth and development of the course since 2003. The questionnaire was rated on a scale of 1-5, with 5 being excellent. Those that submitted the questionnaire unanimously judged the course as highly successful and stated that they would recommend the course to others. The students gave a very high rating to the category "Did you enjoy the course scientifically" (4.93) and "Did you enjoy the course socially" (4.43). The social rating may have been influenced by the fact that some students violated the IUP alcohol policy. Unfortunately, they had a beer party in a room assigned to an alcohol rehabilitation group. The campus police, housing staff and the drug rehabilitation personnel failed to see the humor in the situation. The excellent reputation of the ACA Course at IUP from 2003 - 2006 helped defuse the situation. We will have to emphasize the alcohol policy next year.
Our lecture series was lead by our quintessential lecturers, David Duchamp and Jenny Glusker who laid down the basic foundation of the student's crystallographic knowledge. They are outstanding lecturers who strongly contribute to the success of the course. Newcomer, Cora Lind, proved to be a wonderful asset and gave a very insightful series of talks. She is clearly a gifted lecturer. Jim Kaduk and Brian Toby continued their awe inspiring lectures and tutorials on advanced topics in powder diffraction. Peter Mueller, our SHELX expert, organized an excellent tutorial as well as presenting very interesting lectures on "difficult structures" and "twinning". Modern instrumentation was discussed in tremendous detail by Sue Byram and Lee Daniels. Bryan Craven presented a very informative talk on atomic displacement parameters. Bruce Noll did an excellent job discussing "Single Crystal Data Processing" and Aina Cohen gave a wonderful introduction to synchrotron sources. The students responded favorably to the lecture series (4.71). In all, the faculty gave over 25 presentations covering a wide range of single crystal and powder topics. Students were provided with a hard copy of all lecture notes as well as a CD-ROM containing all notes, presentations, tutorials and course photographs. These materials were rated highly by the students (4.93).

A major advantage of holding the course at IUP is the tremendous IT support we receive from the IUP College of Humanities and Social Sciences. Their superb IT staff headed by Eric Strittmatter provided the ACA faculty with an outstanding computer facility. They clearly take great pride in ensuring the software was running at peak efficiency. The computer tutorials were highly rated by the students (4.87). Besides the tutorials presented by Jim Kaduk, Brian Toby, Peter Mueller and Lee Daniels, David Duchamp gave a very nice tutorial on his CRYSTMOL software and gave each student a licensed copy and John Woolcock presented an interesting set of tutorials on the CSD and PDF databases.

This year, four diffractometers were available to the students. The IUP X-ray facility possessed a Rigaku Miniflex and a Bruker D8 Advance powder diffractometer, Rigaku-Americas Inc. continued their strong support by bringing an SCXmini benchtop X-ray Crystallography System (Supported by Adam Beitelman and Lee Daniels). The Bruker APEX II diffractometer at Duquesne University was linked to IUP by Tomislav Pintauer. The experimental sessions were highly successful due to the indispensable services of Adam Beitelman, Lee Daniels, Bruce Noll and Peter Mueller. These individuals worked with students individually into the wee hours of the morning helping the students collect and process data. Bruce Noll and Peter Mueller made trips between IUP and Duquesne to mount samples and operated the APEX II instrument. The experimental sessions ran very well and received an overall rating of (4.78) from the students.

The organizers and students are grateful for the direct financial support donated by the ACA, USNC/Cr, ICDD, PDS, Bruker-AXS and Rigaku Americas. Their generous donations supported the student scholarships and course infrastructure. The USNC/Cr donation also covered travel awards to South American scholars. The organizers would also like to thank Pat Craven and Melissa Habedank for their assistance in organizing the course picnic/pool party and Antonio Scatena and Christopher Heidt, for operating the course van service and looking after the students. Their contributions directly influenced the success of the course. Overall, the course evaluations revealed that the 2008 ACA Course was successful in achieving its goals. Next year, we plan on holding the ACA Small Molecule Summer Course at IUP, June 22nd - July 1st, 2009


Charles H. Lake and Bryan M. Craven  





The 10-day intensive course will be offered tentatively July 7 through 16, 2008 at the Indiana University of Pennsylvania. IUP is located in the town of Indiana about 80 miles east of Pittsburgh, PA. The course will cover both single crystal and powder diffraction and each day will consist of lectures in the morning, hands-on workshops in the afternoon and computer tutorials at night. While some advanced topics will be introduced (Structure solution from powder data, advanced probability methods, solving difficult structures), the curriculum will mostly emphasize fundamental crystallography and no prior crystallographic experience will be assumed. Attendees are encouraged to bring their own single crystal or powder samples for X-ray data collection and are expected to have completed at least undergraduate courses in chemistry, physics and mathematics and are advised to read in advance "Crystal Structure Analysis: A Primer", by Jenny P. Glusker and Kenneth N. Trueblood, Oxford Univ. Press (1985).
The organizers aim for a total of 24 attendees, who in past years have come from the U.S. and abroad from academia (students and faculty), government and corporate institutions. There will be at least 12 experienced teaching faculty present. Tuition will be $250 (or $750 for applicants from corporate labs). Student apartment housing at IUP (including breakfast and lunch) is available for an additional $400 ($650 or $1,150 for corporate labs). Approximately 12 student scholarships will be offered (exceptional undergraduate students will be considered) and will consist of a waiver of tuition and living costs. The scholarships will be awarded based on the student's (1) scientific ability, (2) expected benefits from the course and (3) skills in English. We encourage applications from Latin America.

Instruments at IUP will include two Bruker-Nonius CAD4 single crystal diffractometers, a Bruker D8 Advance and a Rigaku Miniflex powder diffractometer. In the past three years, Rigaku-Americas brought a SCXmini X-ray Crystallographic System to the IUP laboratory. Students will also have access to the Duquesne University X-ray Facility which has a Bruker APEX II single crystal diffractometer and a PANalytical X'Pert Pro powder diffractometer. The IUP computer facilities are excellent and each student will have access to an individual computer during the nightly tutorials. Access will also be available to the Cambridge structural data base and the ICDD powder diffraction data base. The software used in the course will be Bruker-Nonius SHELXTL, Rigaku Americas CrystalClear, GSAS/EXPGUI, FullProf, CRYSFIRE and CRYSTMOL.

The Course registration form can be obtained from the ACA web site at http://www.hwi.buffalo.edu/ACA/. Completed forms must be received before May 26th, 2008 by Prof. Charles H. Lake, Chemistry Department, Indiana University of Pennsylvania, Indiana, PA 15705, USA or electronically [email protected] for full consideration. Further information will be updated on the web site or can be obtained from [email protected] or [email protected]

We shall observe the basic policy of nondiscrimination and affirm the rights of scientists throughout the world to adhere or to associate with international scientific activity without restrictions based on nationality, race, color, age, religion, political philosophy, ethnic origin, citizenship, language, or sex, in accordance with the Statutes on the International Council of Scientific Unions. At this Course, no barriers will exist which would prevent the participation of bona fide scientists. Foreign students may be accepted early to provide extra time to process VISA's.





Up to twelve student scholarships will be offered (exceptional undergraduate students will be considered) and will consist of a waiver of tuition and campus housing costs. The scholarships will be awarded based on the student's (1) scientific ability, (2) expected benefits from the course and (3) skills in English. We aim to provide at least two scholarships specifically for Latin American graduate students. Modest travel support may be requested and will be awarded based upon need.




Campus housing will be available at IUP in Campus Towers on Maple St, near the corner with Wayne Ave (see map below). Housing will consist of IUP graduate student apartments. Attendees who are awarded scholarships will be lodged in double-occupancy, that is, in an apartment with a bedroom having twin beds.

All apartments have a living room, one bedroom and a bathroom and are air-conditioned. They have a refrigerator and stove and the usual furniture. Attendees who plan to use the kitchen facilities will need to bring utensils, plates, etc. The beds will have linen but it is recommended that attendees should bring a towel and an extra pillow (the IUP pillows are relatively uncomfortable!) and an alarm clock. Attendees who are awarded scholarships will not be charged for housing. For others, the cost will be a total of $400 including a cafeteria breakfast and lunch. On arrival (Sunday afternoon, July 6th) attendees can park next to the Towers. Temporary permits for parking elsewhere will be issued later. A supermarket and the restaurants of downtown Indiana are within walking distance.



Travel to Indiana, PA


Indiana, PA is located in South Western Pennsylvania about 80 miles east of Pittsburgh. The nearest major airport is Pittsburgh International. Organizers for the Course plan to run a van service from the airport to IUP on Sunday, August 7th 2005 and also on Wednesday, August 17th following the Course adjournment at 11am. The ride to the airport takes about two hours.

For those traveling by car, Indiana is located about halfway between the interstate highway I 80 and the Pennsylvania turnpike (I 76) which both run east-west (see the map below).

1. Those coming from the west are advised to take the Turnpike or interstate I 70 and exit at New Stanton, then take the Turnpike extension (route PA 66 north). After the Turnpike ends continue on PA 66 north beyond Delmont about 5 miles. Watch for a sharp turnoff on the right for PA 286 east. Follow this through Saltsburg and eventually to the IUP campus (scenic route). Avoid the alternate route via US 22 and US 119 (see note below).
(2) Those coming from the east on interstate I 80 should exit at Milesburg and follow US 220 south, skirting Penn State University. US 220 becomes interstate I 99 south. Follow this to Holidaysburg then take US 22 west to Ebensburg. From Ebensburg take US 422 west to the South Sixth Street exit in Indiana.
(3) Those coming east on the Turnpike should exit at Bedford then follow US220 north (which is also interstate I 99) and exit on US 22 west. At Ebensburg, take US 422 west to the S. 6th Street exit.
(4) Those coming from the north or south on interstate I 79 should exit to interstate I 70 west at Washington, PA. Take I 70 west to New Stanton and then follow directions under (1) above.
5. Those coming south on US 219 (from Buffalo, NY), should switch to US 119 south a few miles south of Dubois. Take US 119 to the Wayne Ave exit.
6. Those coming from the southeast on interstate I 70 should exit at Breezewood, go one exit west on the PA Turnpike to Bedford and then follow directions under (3). Note that there is no easy connection from interstate I 68 via Somerset and Johnstown to Indiana. The better approach is along I 70.

7. Those coming from the city of Pittsburgh on I 379 / US 22 east should exit from US 22 at the Golden Mile Highway (PA 286) then follow (1) above. This will avoid construction around Murrysville.
Attendees will find that, once they are established on campus, there will be little need for a car. The Campus Towers and Weyandt Hall (site for lectures and labs) are within walking distance of the main street in town (Philadelphia Street) where, between 9th and 5th Streets, there are restaurants, bars and shops that are popular with IUP students.
(5) Additional information:
Indiana County, named after the original inhabitants, was formed in 1803. The land for the borough of Indiana, the County seat, was given by George Clymer, a co-signer of the Declaration of Independence. The County grew into a center for the coal and gas industry. Coal powers the huge generating stations at Shelocta and Homer City that are important resources for the US Northeast. Most of the coal mines have now been shut down so that the County shows little sign of its mining history except for the gaswells. It is said that Indiana County has over 700 miles of gas underground pipeline. Much of the land is presently farmed or covered with hardwood forest. The Fall is a spectacular season in Indiana. On US 422 entering Indiana County there is a sign proclaiming that this is the Christmas tree capital of the world. Certainly there are many nurseries and market gardens in Indiana.

The most famous of Indiana's sons was the movie actor and Air Force General James M. Stewart whose father ran a hardware business on Philadelphia Street. The Jimmy Stewart Museum is on the corner of Philadelphia Street and 9th Street. His statue is in front of the County Court House almost across the street from the plaque commemorating the family hardware business.

Indiana has some fine buildings, including the Old County Court House with its gold cupola, located on 6th Street and Philadelphia Street. At the back of what is now a bank can be seen the bars of the former jail and the Bridge of Sighs for bringing prisoners into court. Sutton Hall with its tower is a century-old foundation building of IUP from the time when it was a teachers' college. Among other national heritage buildings in town is the Historical Society on South 6th Street. (See also http://www.indiana-co-pa-tourism.org)

The Indiana University of Pennsylvania (IUP) has about 13,000 students and faculty, mostly involved in undergraduate studies. IUP is now the County's largest employer. It is the largest of a system of 14 universities that is funded by the Commonwealth of Pennsylvania.
An interdisciplinary X-ray Laboratory was formed at IUP in 1997 when Prof Craven moved from the University of Pittsburgh bringing with him most of the facilities of the former Crystallography Department. For the summer course, the X-ray Lab at IUP will be linked electronically to the Bruker-Nonius diffractometer at Duquesne University (Prof. Aitken). This instrument, which has a CCD detector, will enable students to collect single crystal data rapidly by remote control. An all-day excursion to Pittsburgh will enable students to see this diffractometer at first hand.

In 1999, a consortium of faculty at IUP from Chemistry, Physics and Geology were successful in an application to NSF for a Bruker-Nonius D8 powder diffractometer which is equipped with a heating stage. This will be available for powder data collection during the summer course. The X-ray Lab will have a new acquisition of a Rigaku-Americas Miniflex powder diffractometer. There will be adequate computing facilities, including access to the Cambridge structural data base and the ICDD powder diffraction data base.

Bryan Craven and Charles H. Lake, Organizers,
ACA Summer Course, 2008



Proposed Course Curriculum and Schedule

Morning Lectures
Afternoon/Evening Lectures
Sunday, July 6
 - Campus Towers check-in
Monday, July 7

Point groups

Props of X-rays and neutrons

Radiation Safety

Radiation safety

(a)Sample preparation; (b)Math problems; (c)Symmetry  workshop

Evening: "Using Shelx"

Tuesday, July 8


Space groups



Radiation safety

(a)Sample preparation; (b)Math problems; (c)Symmetry  workshop

Evening: "Using Shelx"

Wednesday, July 9

Atomic scattering

Reciprocal lattice

Space grp determ'n

Radiation safety

(a)Sample preparation; (b)Math problems; (c)Symmetry  workshop

Evening: "Using Shelx"

Thursday, July 10

Intro to XRD

Powder Data Indexing

Thermal Vibrations

(d) Basic Crystallography. workshop.

Evening: "Using Crysfire, Gsas, Fullprof"

Friday, July 11

Fourier methods

Patterson Methods

Rietveld Analysis

(d) Basic Crystallography. workshop.

Evening: "Using Crysfire, Gsas, Fullprof"

(e) Structure determination workshop

Saturday, July 12

Probability methods

Recent  prob. methods

XRD structure solution

(f) Probability methods workshop

Evening: Barbecue-picnic-pool party

Sunday, July 13

Pittsburgh excursion (all day)

Visit X-ray lab, Chem. Dept,

Duquesne University

Monday, July 14

Least squares refinement

Error analysis

Neutron Diffraction

(d) Basic Crystallography. workshop.

Evening: "Using Crysfire, Gsas, Fullprof"

(e) Structure determination workshop

(f) Probability methods workshop

Tuesday, July 15

Problem Structures


Modulated Structures

(d) Basic Crystallography. workshop.

Evening: "Using Crysfire, Gsas, Fullprof"

(e) Structure determination workshop

(f) Probability methods workshop

Wednesday, July 16
Group reports

Course concludes 11:00am



The first one-hour lecture each day begins at 8:30am, the next at 9:30am and the last at 11:00am with a lunch break at 12:30pm. The afternoon/evening workshop sessions begin at 2:00pm. Some special one-hour lectures will also be given in the afternoon. Attendees will be in groups of three for purposes of diffractometer data collection and problem solving. Data collection will begin on Monday, July 7th and will continue throughout the course. Hard copy of the lecture notes and a CD-ROM containing all notes, presentations, photographs and non-proprietary software will be provided as part of the tuition cost for the course.



Invited Faculty


The following faculty have been invited to contribute to the 2008 ACA course. Their research interests are:

* Jennifer Aitken, Duquesne University. Powder diffraction and Solid-state chemistry
* Robert Blessing, Hauptman-Woodward Institute & Univ of New York, Buffalo. Structural biol., Shake n Bake.
* Adam Beitelman, Rigaku-Americas, Single crystal and powder diffraction.
* Sue Byram, Bruker-AXS Inc., Single crystal diffraction.
* Bryan Craven, Indiana Univ of Penna. (Course co-organizer). Crystallography, charge density, neutron diffraction.
* Lee Daniels, Rigaku-Americas Inc., Single crystal diffraction
* David Duchamp, formerly Pharmacia Inc., Kalamazoo. Structures of small biomolecules, crystallographic software.
* Lori Fields, Rigaku-Americas Inc., Powder Diffraction
* Jenny Glusker, Fox Chase Cancer Center. Structural Biol., Crystallographic education
* Curt Haltiwanger, Cephalon Inc. Single crystal diffractometry and structure determination.
* James Kaduk, Innovene., Naperville, IL. Crystal structure determination from powder diffraction.
* Charles Lake, Indiana Univ of Penna. (Course co-organizer). Solid-state chemistry, crystallographic education.
* Cora Lind, University of Toledo Powder Diffraction, Solid-State Chemistry.
* Peter Mueller, MIT, Single crystal diffraction, SHELX
* Jeff Nicolich, PANalytical Inc. Powder Diffraction
* Bruce Noll, Notre Dame, Single crystal diffraction
* Robert Stewart, Carnegie-Mellon University, Pittsburgh. Theory of X-ray scattering from crystals, charge density studies
* Brian Toby, Argonne National Laboratory. Neutron Diffraction, Powder Structure Determination.
* Brian Wargo, Freedom High School, Pittsburgh & graduate student University of Pittsburgh. Powder diffraction tutor.
* John Woolcock, Indiana Univ of Penna. Inorganic structures, crystallographic databases.  





This completed form must be received by Prof. Charles H. Lake by May 26th, 2008 at the above address, or electronically at [email protected] to be fully considered.

Note that the registration fee for the Course is $US250 ($750 for students from Corporate Labs). Campus housing is available for 10 days for an additional cost of $US400 (registration plus housing totals $US650 / $US1150 for Corporate Labs). A check for the total amount (which must be drawn on a U.S. bank) must be received by Profs Craven or Lake at Indiana University of Pennsylvania by July 1, 2008. The check should be made out to "ACA Summer Course".

Up to twelve graduate student scholarships will be awarded, each consisting of a waiver of tuition costs and campus housing costs with two meals a day. Applications will be judged on the basis of (1) scientific ability, (2) expected benefit from the course and (3) skills in the English language. Student applicants must enclose with this form a personal statement addressing the above three criteria. Also, the student's mentor is asked to mail separately to Prof Craven a letter of recommendation written on institutional letterhead.

Scholarship awards will be announced by June 1, 2008.

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