If Sir2002 solves on a high numbered trial, but you somehow stuff things up by playing around - there is a way to just resolve on a desired trial number, or a range of trial numbers (you can determine which trial numbers to look at by also examining the Sir output file). In this large organic structure, it was noted as solving on trial 132. Thus rather waiting the ~2 days for Sir2002 to go from trial 1 to 132, the following demonstration how to only look at trial 132 in Sir2002. Warning: if trying to solve large structures using Sir2002 on MS-Windows operating systems, a personal opinion is that it would be best to have a separate "number crunching" PC to run the Sir2002 jobs. Sir2002 can take many hours to a few days to solve on large problematic structures, and running other programs on the PC can make things very sluggish, and cause Sir2002 to fail due to lack of memory. Windows (despite the official hype) - is not really up to this type of multi-tasking Be wary that Sir2002 assumes you have put in the correct chemistry (or close to the correct chemistry). When in doubt, perform an elemental analysis. It is not that uncommon for other elements to be present in inorganic crystals, especially if a flux of different composition has been used to grow the crystals. Obtaining the data Click here to obtain the 2 Meg zipped hkl data and Sir2002 starting file. Be wary that on default mode, this data can take 1 to 2 days to solve on a fast PC in default mode.

%window
%structure    sadf
%init
%job   sadf in P 21 21 2
%data
Cell     29.420  29.891  30.686  90.000  90.000  90.000
Space   P 21 21 2
Content   C  1000 H   800 O   400
Reflections   sadf.hkl
Format  (3i4,2f8.2)
Fosquare
%continue

%window
%structure    sadf
%init
%job   sadf in P 21 21 2
%data
Cell     29.420  29.891  30.686  90.000  90.000  90.000
Space   P 21 21 2
Content   C  1000 H   800 O   400
Reflections   sadf.hkl
Format  (3i4,2f8.2)
Fosquare
%phase
 TRIAL   132
%continue

%window
%Structure sadf
%Phase
  Trial   132
%continue