Reporting

Information to Report for Thesis or Paper.

1. Crystal preparation. Describe how the crystal was grown, and the morphology of the crystal after growth.

2. Crystal mounting. Describe how the crystal was mounted. Some possibilities include:

 - A single crystal of a x b x c mm was glued to glass rod.

 - A crystal fragment was broken off and mounted on 0.2 mm diameter polyethylene loop (Hampton Research) using Paratone N oil (Exxon).

3. Data collection. Give the following information:

X-ray Source: Agilent Technologies Nova Sealed Tube microfocus X-ray source using CuKalpha radiation with focusing optics (lamba = 1.5418 A).

Beam diameter: 300 microns [usually, unless you used a different collimator]

Detector: Agilent Technologies Onyx CCD Detector

Crystal - Detector distance:

Frame width, number of frames, exposure time

4. Data reduction. Give the following information [typical usage]:

Data were reduced with CrysalisPRO v171.35.21 [or whatever version you used]

Absorption Model: An empirical absorption model was used (ABSPACK), as well as an analytical absorption correction using a face indexed model of the crystal. Additionally, outlier rejection was used. [or whatever you did]

5. Data and Structure information.  If everything was entered into Olex2 or WinGX during the structure solution process, this can be extracted from those programs (i.e. "Tools->Report" in Olex2. The following is output from Olex2. It would be appropriate to include all of this information in a thesis.

Experimental

Single crystals of C12H22O11 [] were [grown by evaporating a concentrated solution of sucrose.]. A suitable crystal was selected and [glued to a glass fiber.] on a Xcalibur, Onyx, Nova diffractometer. The crystal was kept at 99.95(10) K during data collection. Using Olex2 [1], the structure was solved with the olex2.solve [2] structure solution program using Charge Flipping and refined with the olex2.refine [3] refinement package using Gauss-Newton minimisation.

• 1. O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341.

  2. olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011)

  3. olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011)

Crystal structure determination of []

Crystal Data. C12H22O11, M =342.30, monoclinic, a = 7.70996(6) Å, b = 8.66147(4) Å, c = 10.80651(8) Å, β = 102.9595(8)°, V = 703.273(8) Å3, T = 99.95(10), space group P21 (no. 4), Z = 2, μ(Cu Kα) = 1.262, 14166 reflections measured, 2650 unique (Rint = 0.0197) which were used in all calculations. The final wR2 was 0.145668 (all data) and R1 was 0.038937 (I>=2u(I)).