The following optional listings are available.

1. Reflection indices only, sorted in the order described in logical record lrexpl: as ID number 12.

2. For each reflection, its indices, the average F(rel)², σF(rel)², and the number of observations.

3. For each reflection, its indices, the average F(rel)², σF(rel)², and for each of its observations the scaled F(rel)², scaled σF(rel)², and scale group number.

4. For each observation, its indices and the unscaled F(rel)², σF(rel)², and scale group number.

5. Overall reflection statistics only.

Options 2 and 3 above can also provide overall statistics. Limits on sinθ/λ, and on the maximum number of observations or reflections may be specified. For statistics, sinθ/λ may be divided into a specified number of partitions.

Definition of Quantities

Number of measurements of a reflection is N

Measured intensity = .

Sigma of a measured intensity = .

Weight =

Mean

Mean

Sigma of the mean

Unbiased estimate of the sigma mean

Statistics Produced

The following are listed for the observations and reflections requested:

Σ SIGHAT / Σ Y,

Σ SIGFSQ / Σ Y,

mean SIGHAT, and

mean SIGFSQ.

For the number of divisions of sinθ/λ the listing includes:

resolution,

reflection count,

mean Y,

mean SIGFSQ,

R = 100(mean SIGFSQ / mean Y),

number of replicated reflections,

mean SIGHAT, and

R=100(mean SIGHAT / mean Y).

For the entire range of Y in increments of 50, the same list as indicated for sinθ/λ above.

The print modes specified in field 1 of the MULIST line are numeric keys with following meaning:

1 List reflection indices only.

sinθ/λ limits applicable.

May specifiy maximum reflections to be listed.

No statistics possible.

2 List hkl, Y, SIGFSQ, and N.

sinθ/λ limits applicable.

May specify max observations / reflections to be listed.

scale lines required.

Statistics optional.

3 List hkl, Y, SIGFSQ, and individual (scaled) F(rel)², (scaled) σF(rel)², and scale group numbers for each reflection.

sinθ/λ limits applicable.

May specify max observations / reflections to be listed.

scale lines required.

Statistics optional.

4 List hkl, individual (unscaled) F(rel)², σF(rel)², and scale group numbers for each

reflection.

sinθ/λ limits applicable.

May specify max observations / reflections to be listed.

No scale information used.

No statistics possible.

5 List overall statistics only.

sinθ/λ limits applicable.

scale lines required.

May specify max observations / reflections to be used.

Read multiple observation data from the input archive bdf

title LISTING OF GROUP '64' OF MERGED 4I-TRIAZ DATASETS

MULIST 2 *7 10

Option number 2 has been requested with the entire file to be printed. No sinθ/λ cutoff is used and, since overall statistics are being requested (by default), the user is asking for only 10 partitions. Scaling information is needed and will have to originate from logical record lrexpl:of the input bdf.