source: Tutorials/CFsucrose/Charge Flipping - sucrose.htm

Last change on this file was 4457, checked in by toby, 18 months ago

add data link to tutorials

  • Property svn:mime-type set to text/html
File size: 144.8 KB
Line 
1<html xmlns:v="urn:schemas-microsoft-com:vml"
2xmlns:o="urn:schemas-microsoft-com:office:office"
3xmlns:w="urn:schemas-microsoft-com:office:word"
4xmlns:m="http://schemas.microsoft.com/office/2004/12/omml"
5xmlns="http://www.w3.org/TR/REC-html40">
6
7<head>
8<meta http-equiv=Content-Type content="text/html; charset=windows-1252">
9<meta name=ProgId content=Word.Document>
10<meta name=Generator content="Microsoft Word 15">
11<meta name=Originator content="Microsoft Word 15">
12<link rel=File-List href="Charge%20Flipping%20-%20sucrose_files/filelist.xml">
13<link rel=Edit-Time-Data
14href="Charge%20Flipping%20-%20sucrose_files/editdata.mso">
15<!--[if !mso]>
16<style>
17v\:* {behavior:url(#default#VML);}
18o\:* {behavior:url(#default#VML);}
19w\:* {behavior:url(#default#VML);}
20.shape {behavior:url(#default#VML);}
21</style>
22<![endif]--><!--[if gte mso 9]><xml>
23 <o:DocumentProperties>
24  <o:Author>Von Dreele</o:Author>
25  <o:LastAuthor>vondreele</o:LastAuthor>
26  <o:Revision>5</o:Revision>
27  <o:TotalTime>2199</o:TotalTime>
28  <o:Created>2015-07-20T18:13:00Z</o:Created>
29  <o:LastSaved>2017-08-10T15:03:00Z</o:LastSaved>
30  <o:Pages>34</o:Pages>
31  <o:Words>3548</o:Words>
32  <o:Characters>20228</o:Characters>
33  <o:Company>Argonne National Laboratory</o:Company>
34  <o:Lines>168</o:Lines>
35  <o:Paragraphs>47</o:Paragraphs>
36  <o:CharactersWithSpaces>23729</o:CharactersWithSpaces>
37  <o:Version>16.00</o:Version>
38 </o:DocumentProperties>
39 <o:OfficeDocumentSettings>
40  <o:AllowPNG/>
41 </o:OfficeDocumentSettings>
42</xml><![endif]-->
43<link rel=dataStoreItem
44href="Charge%20Flipping%20-%20sucrose_files/item0054.xml"
45target="Charge%20Flipping%20-%20sucrose_files/props055.xml">
46<link rel=themeData href="Charge%20Flipping%20-%20sucrose_files/themedata.thmx">
47<link rel=colorSchemeMapping
48href="Charge%20Flipping%20-%20sucrose_files/colorschememapping.xml">
49<!--[if gte mso 9]><xml>
50 <w:WordDocument>
51  <w:View>Print</w:View>
52  <w:Zoom>156</w:Zoom>
53  <w:SpellingState>Clean</w:SpellingState>
54  <w:GrammarState>Clean</w:GrammarState>
55  <w:TrackMoves>false</w:TrackMoves>
56  <w:TrackFormatting/>
57  <w:PunctuationKerning/>
58  <w:ValidateAgainstSchemas/>
59  <w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid>
60  <w:IgnoreMixedContent>false</w:IgnoreMixedContent>
61  <w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText>
62  <w:DoNotPromoteQF/>
63  <w:LidThemeOther>EN-US</w:LidThemeOther>
64  <w:LidThemeAsian>X-NONE</w:LidThemeAsian>
65  <w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript>
66  <w:Compatibility>
67   <w:BreakWrappedTables/>
68   <w:SnapToGridInCell/>
69   <w:WrapTextWithPunct/>
70   <w:UseAsianBreakRules/>
71   <w:DontGrowAutofit/>
72   <w:SplitPgBreakAndParaMark/>
73   <w:EnableOpenTypeKerning/>
74   <w:DontFlipMirrorIndents/>
75   <w:OverrideTableStyleHps/>
76  </w:Compatibility>
77  <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel>
78  <m:mathPr>
79   <m:mathFont m:val="Cambria Math"/>
80   <m:brkBin m:val="before"/>
81   <m:brkBinSub m:val="&#45;-"/>
82   <m:smallFrac m:val="off"/>
83   <m:dispDef/>
84   <m:lMargin m:val="0"/>
85   <m:rMargin m:val="0"/>
86   <m:defJc m:val="centerGroup"/>
87   <m:wrapIndent m:val="1440"/>
88   <m:intLim m:val="subSup"/>
89   <m:naryLim m:val="undOvr"/>
90  </m:mathPr></w:WordDocument>
91</xml><![endif]--><!--[if gte mso 9]><xml>
92 <w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="false"
93  DefSemiHidden="false" DefQFormat="false" DefPriority="99"
94  LatentStyleCount="371">
95  <w:LsdException Locked="false" Priority="0" QFormat="true" Name="Normal"/>
96  <w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 1"/>
97  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
98   UnhideWhenUsed="true" QFormat="true" Name="heading 2"/>
99  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
100   UnhideWhenUsed="true" QFormat="true" Name="heading 3"/>
101  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
102   UnhideWhenUsed="true" QFormat="true" Name="heading 4"/>
103  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
104   UnhideWhenUsed="true" QFormat="true" Name="heading 5"/>
105  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
106   UnhideWhenUsed="true" QFormat="true" Name="heading 6"/>
107  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
108   UnhideWhenUsed="true" QFormat="true" Name="heading 7"/>
109  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
110   UnhideWhenUsed="true" QFormat="true" Name="heading 8"/>
111  <w:LsdException Locked="false" Priority="9" SemiHidden="true"
112   UnhideWhenUsed="true" QFormat="true" Name="heading 9"/>
113  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
114   Name="index 1"/>
115  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
116   Name="index 2"/>
117  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
118   Name="index 3"/>
119  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
120   Name="index 4"/>
121  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
122   Name="index 5"/>
123  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
124   Name="index 6"/>
125  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
126   Name="index 7"/>
127  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
128   Name="index 8"/>
129  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
130   Name="index 9"/>
131  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
132   UnhideWhenUsed="true" Name="toc 1"/>
133  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
134   UnhideWhenUsed="true" Name="toc 2"/>
135  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
136   UnhideWhenUsed="true" Name="toc 3"/>
137  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
138   UnhideWhenUsed="true" Name="toc 4"/>
139  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
140   UnhideWhenUsed="true" Name="toc 5"/>
141  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
142   UnhideWhenUsed="true" Name="toc 6"/>
143  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
144   UnhideWhenUsed="true" Name="toc 7"/>
145  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
146   UnhideWhenUsed="true" Name="toc 8"/>
147  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
148   UnhideWhenUsed="true" Name="toc 9"/>
149  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
150   Name="Normal Indent"/>
151  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
152   Name="footnote text"/>
153  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
154   Name="annotation text"/>
155  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
156   Name="header"/>
157  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
158   Name="footer"/>
159  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
160   Name="index heading"/>
161  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
162   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
163  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
164   Name="table of figures"/>
165  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
166   Name="envelope address"/>
167  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
168   Name="envelope return"/>
169  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
170   Name="footnote reference"/>
171  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
172   Name="annotation reference"/>
173  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
174   Name="line number"/>
175  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
176   Name="page number"/>
177  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
178   Name="endnote reference"/>
179  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
180   Name="endnote text"/>
181  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
182   Name="table of authorities"/>
183  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
184   Name="macro"/>
185  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
186   Name="toa heading"/>
187  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
188   Name="List"/>
189  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
190   Name="List Bullet"/>
191  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
192   Name="List Number"/>
193  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
194   Name="List 2"/>
195  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
196   Name="List 3"/>
197  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
198   Name="List 4"/>
199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
200   Name="List 5"/>
201  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
202   Name="List Bullet 2"/>
203  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
204   Name="List Bullet 3"/>
205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
206   Name="List Bullet 4"/>
207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
208   Name="List Bullet 5"/>
209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
210   Name="List Number 2"/>
211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
212   Name="List Number 3"/>
213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
214   Name="List Number 4"/>
215  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
216   Name="List Number 5"/>
217  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
218  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
219   Name="Closing"/>
220  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
221   Name="Signature"/>
222  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
223   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
225   Name="Body Text"/>
226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
227   Name="Body Text Indent"/>
228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
229   Name="List Continue"/>
230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
231   Name="List Continue 2"/>
232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
233   Name="List Continue 3"/>
234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
235   Name="List Continue 4"/>
236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
237   Name="List Continue 5"/>
238  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
239   Name="Message Header"/>
240  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
241  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
242   Name="Salutation"/>
243  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
244   Name="Date"/>
245  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
246   Name="Body Text First Indent"/>
247  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
248   Name="Body Text First Indent 2"/>
249  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
250   Name="Note Heading"/>
251  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
252   Name="Body Text 2"/>
253  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
254   Name="Body Text 3"/>
255  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
256   Name="Body Text Indent 2"/>
257  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
258   Name="Body Text Indent 3"/>
259  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
260   Name="Block Text"/>
261  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
262   Name="Hyperlink"/>
263  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
264   Name="FollowedHyperlink"/>
265  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
266  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
267  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
268   Name="Document Map"/>
269  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
270   Name="Plain Text"/>
271  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
272   Name="E-mail Signature"/>
273  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
274   Name="HTML Top of Form"/>
275  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
276   Name="HTML Bottom of Form"/>
277  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
278   Name="Normal (Web)"/>
279  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
280   Name="HTML Acronym"/>
281  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
282   Name="HTML Address"/>
283  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
284   Name="HTML Cite"/>
285  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
286   Name="HTML Code"/>
287  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
288   Name="HTML Definition"/>
289  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
290   Name="HTML Keyboard"/>
291  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
292   Name="HTML Preformatted"/>
293  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
294   Name="HTML Sample"/>
295  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
296   Name="HTML Typewriter"/>
297  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
298   Name="HTML Variable"/>
299  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
300   Name="Normal Table"/>
301  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
302   Name="annotation subject"/>
303  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
304   Name="No List"/>
305  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
306   Name="Outline List 1"/>
307  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
308   Name="Outline List 2"/>
309  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
310   Name="Outline List 3"/>
311  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
312   Name="Table Simple 1"/>
313  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
314   Name="Table Simple 2"/>
315  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
316   Name="Table Simple 3"/>
317  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
318   Name="Table Classic 1"/>
319  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
320   Name="Table Classic 2"/>
321  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
322   Name="Table Classic 3"/>
323  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
324   Name="Table Classic 4"/>
325  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
326   Name="Table Colorful 1"/>
327  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
328   Name="Table Colorful 2"/>
329  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
330   Name="Table Colorful 3"/>
331  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
332   Name="Table Columns 1"/>
333  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
334   Name="Table Columns 2"/>
335  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
336   Name="Table Columns 3"/>
337  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
338   Name="Table Columns 4"/>
339  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
340   Name="Table Columns 5"/>
341  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
342   Name="Table Grid 1"/>
343  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
344   Name="Table Grid 2"/>
345  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
346   Name="Table Grid 3"/>
347  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
348   Name="Table Grid 4"/>
349  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
350   Name="Table Grid 5"/>
351  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
352   Name="Table Grid 6"/>
353  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
354   Name="Table Grid 7"/>
355  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
356   Name="Table Grid 8"/>
357  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
358   Name="Table List 1"/>
359  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
360   Name="Table List 2"/>
361  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
362   Name="Table List 3"/>
363  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
364   Name="Table List 4"/>
365  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
366   Name="Table List 5"/>
367  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
368   Name="Table List 6"/>
369  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
370   Name="Table List 7"/>
371  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
372   Name="Table List 8"/>
373  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
374   Name="Table 3D effects 1"/>
375  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
376   Name="Table 3D effects 2"/>
377  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
378   Name="Table 3D effects 3"/>
379  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
380   Name="Table Contemporary"/>
381  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
382   Name="Table Elegant"/>
383  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
384   Name="Table Professional"/>
385  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
386   Name="Table Subtle 1"/>
387  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
388   Name="Table Subtle 2"/>
389  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
390   Name="Table Web 1"/>
391  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
392   Name="Table Web 2"/>
393  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
394   Name="Table Web 3"/>
395  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
396   Name="Balloon Text"/>
397  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
398  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
399   Name="Table Theme"/>
400  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
401  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
402  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
403  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
404  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
405  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
406  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
407  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
408  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
409  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
410  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
411  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
412  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
413  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
414  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
415  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
416  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
417  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
418  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
420  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
421  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
422  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
423  <w:LsdException Locked="false" Priority="34" QFormat="true"
424   Name="List Paragraph"/>
425  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
426  <w:LsdException Locked="false" Priority="30" QFormat="true"
427   Name="Intense Quote"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
492  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
493  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
494  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
495  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
500  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
501  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
502  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
503  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
504  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
505  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
506  <w:LsdException Locked="false" Priority="19" QFormat="true"
507   Name="Subtle Emphasis"/>
508  <w:LsdException Locked="false" Priority="21" QFormat="true"
509   Name="Intense Emphasis"/>
510  <w:LsdException Locked="false" Priority="31" QFormat="true"
511   Name="Subtle Reference"/>
512  <w:LsdException Locked="false" Priority="32" QFormat="true"
513   Name="Intense Reference"/>
514  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
515  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
516   UnhideWhenUsed="true" Name="Bibliography"/>
517  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
518   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
519  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
520  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
521  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
522  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
523  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
524  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
525  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
526  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
527  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
528  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
529  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
530  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
531  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
532  <w:LsdException Locked="false" Priority="46"
533   Name="Grid Table 1 Light Accent 1"/>
534  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
535  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
536  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
537  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
538  <w:LsdException Locked="false" Priority="51"
539   Name="Grid Table 6 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="52"
541   Name="Grid Table 7 Colorful Accent 1"/>
542  <w:LsdException Locked="false" Priority="46"
543   Name="Grid Table 1 Light Accent 2"/>
544  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
545  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
546  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
547  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
548  <w:LsdException Locked="false" Priority="51"
549   Name="Grid Table 6 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="52"
551   Name="Grid Table 7 Colorful Accent 2"/>
552  <w:LsdException Locked="false" Priority="46"
553   Name="Grid Table 1 Light Accent 3"/>
554  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
555  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
556  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
557  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
558  <w:LsdException Locked="false" Priority="51"
559   Name="Grid Table 6 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="52"
561   Name="Grid Table 7 Colorful Accent 3"/>
562  <w:LsdException Locked="false" Priority="46"
563   Name="Grid Table 1 Light Accent 4"/>
564  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
565  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
566  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
567  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
568  <w:LsdException Locked="false" Priority="51"
569   Name="Grid Table 6 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="52"
571   Name="Grid Table 7 Colorful Accent 4"/>
572  <w:LsdException Locked="false" Priority="46"
573   Name="Grid Table 1 Light Accent 5"/>
574  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
575  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
576  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
577  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
578  <w:LsdException Locked="false" Priority="51"
579   Name="Grid Table 6 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="52"
581   Name="Grid Table 7 Colorful Accent 5"/>
582  <w:LsdException Locked="false" Priority="46"
583   Name="Grid Table 1 Light Accent 6"/>
584  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
585  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
586  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
587  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
588  <w:LsdException Locked="false" Priority="51"
589   Name="Grid Table 6 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="52"
591   Name="Grid Table 7 Colorful Accent 6"/>
592  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
593  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
594  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
595  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
596  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
597  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
598  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
599  <w:LsdException Locked="false" Priority="46"
600   Name="List Table 1 Light Accent 1"/>
601  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
602  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
603  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
604  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
605  <w:LsdException Locked="false" Priority="51"
606   Name="List Table 6 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="52"
608   Name="List Table 7 Colorful Accent 1"/>
609  <w:LsdException Locked="false" Priority="46"
610   Name="List Table 1 Light Accent 2"/>
611  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
612  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
613  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
614  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
615  <w:LsdException Locked="false" Priority="51"
616   Name="List Table 6 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="52"
618   Name="List Table 7 Colorful Accent 2"/>
619  <w:LsdException Locked="false" Priority="46"
620   Name="List Table 1 Light Accent 3"/>
621  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
622  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
623  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
624  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
625  <w:LsdException Locked="false" Priority="51"
626   Name="List Table 6 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="52"
628   Name="List Table 7 Colorful Accent 3"/>
629  <w:LsdException Locked="false" Priority="46"
630   Name="List Table 1 Light Accent 4"/>
631  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
632  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
633  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
634  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
635  <w:LsdException Locked="false" Priority="51"
636   Name="List Table 6 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="52"
638   Name="List Table 7 Colorful Accent 4"/>
639  <w:LsdException Locked="false" Priority="46"
640   Name="List Table 1 Light Accent 5"/>
641  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
642  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
643  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
644  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
645  <w:LsdException Locked="false" Priority="51"
646   Name="List Table 6 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="52"
648   Name="List Table 7 Colorful Accent 5"/>
649  <w:LsdException Locked="false" Priority="46"
650   Name="List Table 1 Light Accent 6"/>
651  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
652  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
653  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
654  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
655  <w:LsdException Locked="false" Priority="51"
656   Name="List Table 6 Colorful Accent 6"/>
657  <w:LsdException Locked="false" Priority="52"
658   Name="List Table 7 Colorful Accent 6"/>
659 </w:LatentStyles>
660</xml><![endif]-->
661<style>
662<!--
663 /* Font Definitions */
664 @font-face
665        {font-family:"Cambria Math";
666        panose-1:2 4 5 3 5 4 6 3 2 4;
667        mso-font-charset:0;
668        mso-generic-font-family:roman;
669        mso-font-pitch:variable;
670        mso-font-signature:-536870145 1107305727 0 0 415 0;}
671@font-face
672        {font-family:Calibri;
673        panose-1:2 15 5 2 2 2 4 3 2 4;
674        mso-font-charset:0;
675        mso-generic-font-family:swiss;
676        mso-font-pitch:variable;
677        mso-font-signature:-536859905 -1073732485 9 0 511 0;}
678@font-face
679        {font-family:Tahoma;
680        panose-1:2 11 6 4 3 5 4 4 2 4;
681        mso-font-charset:0;
682        mso-generic-font-family:swiss;
683        mso-font-pitch:variable;
684        mso-font-signature:-520081665 -1073717157 41 0 66047 0;}
685 /* Style Definitions */
686 p.MsoNormal, li.MsoNormal, div.MsoNormal
687        {mso-style-unhide:no;
688        mso-style-qformat:yes;
689        mso-style-parent:"";
690        margin:0in;
691        margin-bottom:.0001pt;
692        mso-pagination:widow-orphan;
693        font-size:12.0pt;
694        font-family:"Times New Roman",serif;
695        mso-fareast-font-family:"Times New Roman";
696        mso-fareast-theme-font:minor-fareast;}
697h1
698        {mso-style-priority:9;
699        mso-style-unhide:no;
700        mso-style-qformat:yes;
701        mso-style-link:"Heading 1 Char";
702        mso-margin-top-alt:auto;
703        margin-right:0in;
704        mso-margin-bottom-alt:auto;
705        margin-left:0in;
706        mso-pagination:widow-orphan;
707        mso-outline-level:1;
708        font-size:24.0pt;
709        font-family:"Times New Roman",serif;
710        mso-fareast-font-family:"Times New Roman";
711        mso-fareast-theme-font:minor-fareast;}
712h2
713        {mso-style-noshow:yes;
714        mso-style-priority:9;
715        mso-style-qformat:yes;
716        mso-style-link:"Heading 2 Char";
717        mso-margin-top-alt:auto;
718        margin-right:0in;
719        mso-margin-bottom-alt:auto;
720        margin-left:0in;
721        mso-pagination:widow-orphan;
722        mso-outline-level:2;
723        font-size:18.0pt;
724        font-family:"Times New Roman",serif;
725        mso-fareast-font-family:"Times New Roman";
726        mso-fareast-theme-font:minor-fareast;}
727a:link, span.MsoHyperlink
728        {mso-style-noshow:yes;
729        mso-style-priority:99;
730        color:blue;
731        text-decoration:underline;
732        text-underline:single;}
733a:visited, span.MsoHyperlinkFollowed
734        {mso-style-noshow:yes;
735        mso-style-priority:99;
736        color:purple;
737        mso-themecolor:followedhyperlink;
738        text-decoration:underline;
739        text-underline:single;}
740p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
741        {mso-style-noshow:yes;
742        mso-style-priority:99;
743        mso-style-link:"Balloon Text Char";
744        margin:0in;
745        margin-bottom:.0001pt;
746        mso-pagination:widow-orphan;
747        font-size:8.0pt;
748        font-family:"Tahoma",sans-serif;
749        mso-fareast-font-family:"Times New Roman";
750        mso-fareast-theme-font:minor-fareast;}
751p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
752        {mso-style-priority:34;
753        mso-style-unhide:no;
754        mso-style-qformat:yes;
755        margin-top:0in;
756        margin-right:0in;
757        margin-bottom:0in;
758        margin-left:.5in;
759        margin-bottom:.0001pt;
760        mso-pagination:widow-orphan;
761        font-size:12.0pt;
762        font-family:"Times New Roman",serif;
763        mso-fareast-font-family:"Times New Roman";
764        mso-fareast-theme-font:minor-fareast;}
765span.Heading1Char
766        {mso-style-name:"Heading 1 Char";
767        mso-style-priority:9;
768        mso-style-unhide:no;
769        mso-style-locked:yes;
770        mso-style-link:"Heading 1";
771        mso-ansi-font-size:24.0pt;
772        mso-bidi-font-size:24.0pt;
773        font-family:"Times New Roman",serif;
774        mso-ascii-font-family:"Times New Roman";
775        mso-fareast-font-family:"Times New Roman";
776        mso-fareast-theme-font:minor-fareast;
777        mso-hansi-font-family:"Times New Roman";
778        mso-bidi-font-family:"Times New Roman";
779        mso-font-kerning:18.0pt;
780        font-weight:bold;}
781span.Heading2Char
782        {mso-style-name:"Heading 2 Char";
783        mso-style-noshow:yes;
784        mso-style-priority:9;
785        mso-style-unhide:no;
786        mso-style-locked:yes;
787        mso-style-link:"Heading 2";
788        mso-ansi-font-size:18.0pt;
789        mso-bidi-font-size:18.0pt;
790        font-family:"Times New Roman",serif;
791        mso-ascii-font-family:"Times New Roman";
792        mso-fareast-font-family:"Times New Roman";
793        mso-fareast-theme-font:minor-fareast;
794        mso-hansi-font-family:"Times New Roman";
795        mso-bidi-font-family:"Times New Roman";
796        font-weight:bold;}
797p.msonormal0, li.msonormal0, div.msonormal0
798        {mso-style-name:msonormal;
799        mso-style-unhide:no;
800        mso-margin-top-alt:auto;
801        margin-right:0in;
802        mso-margin-bottom-alt:auto;
803        margin-left:0in;
804        mso-pagination:widow-orphan;
805        font-size:12.0pt;
806        font-family:"Times New Roman",serif;
807        mso-fareast-font-family:"Times New Roman";
808        mso-fareast-theme-font:minor-fareast;}
809span.BalloonTextChar
810        {mso-style-name:"Balloon Text Char";
811        mso-style-noshow:yes;
812        mso-style-priority:99;
813        mso-style-unhide:no;
814        mso-style-locked:yes;
815        mso-style-link:"Balloon Text";
816        mso-ansi-font-size:8.0pt;
817        mso-bidi-font-size:8.0pt;
818        font-family:"Tahoma",sans-serif;
819        mso-ascii-font-family:Tahoma;
820        mso-fareast-font-family:"Times New Roman";
821        mso-fareast-theme-font:minor-fareast;
822        mso-hansi-font-family:Tahoma;
823        mso-bidi-font-family:Tahoma;}
824span.SpellE
825        {mso-style-name:"";
826        mso-spl-e:yes;}
827span.GramE
828        {mso-style-name:"";
829        mso-gram-e:yes;}
830.MsoChpDefault
831        {mso-style-type:export-only;
832        mso-default-props:yes;
833        font-size:12.0pt;
834        mso-ansi-font-size:12.0pt;
835        mso-bidi-font-size:12.0pt;
836        mso-fareast-font-family:Calibri;
837        mso-fareast-theme-font:minor-latin;
838        mso-bidi-font-family:"Times New Roman";
839        mso-bidi-theme-font:minor-bidi;}
840@page WordSection1
841        {size:8.5in 11.0in;
842        margin:1.0in 1.0in 1.0in 1.0in;
843        mso-header-margin:.5in;
844        mso-footer-margin:.5in;
845        mso-paper-source:0;}
846div.WordSection1
847        {page:WordSection1;}
848 /* List Definitions */
849 @list l0
850        {mso-list-id:82917343;
851        mso-list-type:hybrid;
852        mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
853@list l0:level1
854        {mso-level-tab-stop:none;
855        mso-level-number-position:left;
856        margin-left:.75in;
857        text-indent:-.25in;}
858@list l0:level2
859        {mso-level-number-format:alpha-lower;
860        mso-level-tab-stop:none;
861        mso-level-number-position:left;
862        margin-left:1.25in;
863        text-indent:-.25in;}
864@list l0:level3
865        {mso-level-number-format:roman-lower;
866        mso-level-tab-stop:none;
867        mso-level-number-position:right;
868        margin-left:1.75in;
869        text-indent:-9.0pt;}
870@list l0:level4
871        {mso-level-tab-stop:none;
872        mso-level-number-position:left;
873        margin-left:2.25in;
874        text-indent:-.25in;}
875@list l0:level5
876        {mso-level-number-format:alpha-lower;
877        mso-level-tab-stop:none;
878        mso-level-number-position:left;
879        margin-left:2.75in;
880        text-indent:-.25in;}
881@list l0:level6
882        {mso-level-number-format:roman-lower;
883        mso-level-tab-stop:none;
884        mso-level-number-position:right;
885        margin-left:3.25in;
886        text-indent:-9.0pt;}
887@list l0:level7
888        {mso-level-tab-stop:none;
889        mso-level-number-position:left;
890        margin-left:3.75in;
891        text-indent:-.25in;}
892@list l0:level8
893        {mso-level-number-format:alpha-lower;
894        mso-level-tab-stop:none;
895        mso-level-number-position:left;
896        margin-left:4.25in;
897        text-indent:-.25in;}
898@list l0:level9
899        {mso-level-number-format:roman-lower;
900        mso-level-tab-stop:none;
901        mso-level-number-position:right;
902        margin-left:4.75in;
903        text-indent:-9.0pt;}
904@list l1
905        {mso-list-id:236667377;
906        mso-list-type:hybrid;
907        mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
908@list l1:level1
909        {mso-level-tab-stop:none;
910        mso-level-number-position:left;
911        margin-left:.75in;
912        text-indent:-.25in;}
913@list l1:level2
914        {mso-level-number-format:alpha-lower;
915        mso-level-tab-stop:none;
916        mso-level-number-position:left;
917        margin-left:1.25in;
918        text-indent:-.25in;}
919@list l1:level3
920        {mso-level-number-format:roman-lower;
921        mso-level-tab-stop:none;
922        mso-level-number-position:right;
923        margin-left:1.75in;
924        text-indent:-9.0pt;}
925@list l1:level4
926        {mso-level-tab-stop:none;
927        mso-level-number-position:left;
928        margin-left:2.25in;
929        text-indent:-.25in;}
930@list l1:level5
931        {mso-level-number-format:alpha-lower;
932        mso-level-tab-stop:none;
933        mso-level-number-position:left;
934        margin-left:2.75in;
935        text-indent:-.25in;}
936@list l1:level6
937        {mso-level-number-format:roman-lower;
938        mso-level-tab-stop:none;
939        mso-level-number-position:right;
940        margin-left:3.25in;
941        text-indent:-9.0pt;}
942@list l1:level7
943        {mso-level-tab-stop:none;
944        mso-level-number-position:left;
945        margin-left:3.75in;
946        text-indent:-.25in;}
947@list l1:level8
948        {mso-level-number-format:alpha-lower;
949        mso-level-tab-stop:none;
950        mso-level-number-position:left;
951        margin-left:4.25in;
952        text-indent:-.25in;}
953@list l1:level9
954        {mso-level-number-format:roman-lower;
955        mso-level-tab-stop:none;
956        mso-level-number-position:right;
957        margin-left:4.75in;
958        text-indent:-9.0pt;}
959@list l2
960        {mso-list-id:533275380;
961        mso-list-type:hybrid;
962        mso-list-template-ids:-1319630076 -1606007952 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
963@list l2:level1
964        {mso-level-tab-stop:none;
965        mso-level-number-position:left;
966        margin-left:.75in;
967        text-indent:-.25in;}
968@list l2:level2
969        {mso-level-number-format:alpha-lower;
970        mso-level-tab-stop:none;
971        mso-level-number-position:left;
972        margin-left:1.25in;
973        text-indent:-.25in;}
974@list l2:level3
975        {mso-level-number-format:roman-lower;
976        mso-level-tab-stop:none;
977        mso-level-number-position:right;
978        margin-left:1.75in;
979        text-indent:-9.0pt;}
980@list l2:level4
981        {mso-level-tab-stop:none;
982        mso-level-number-position:left;
983        margin-left:2.25in;
984        text-indent:-.25in;}
985@list l2:level5
986        {mso-level-number-format:alpha-lower;
987        mso-level-tab-stop:none;
988        mso-level-number-position:left;
989        margin-left:2.75in;
990        text-indent:-.25in;}
991@list l2:level6
992        {mso-level-number-format:roman-lower;
993        mso-level-tab-stop:none;
994        mso-level-number-position:right;
995        margin-left:3.25in;
996        text-indent:-9.0pt;}
997@list l2:level7
998        {mso-level-tab-stop:none;
999        mso-level-number-position:left;
1000        margin-left:3.75in;
1001        text-indent:-.25in;}
1002@list l2:level8
1003        {mso-level-number-format:alpha-lower;
1004        mso-level-tab-stop:none;
1005        mso-level-number-position:left;
1006        margin-left:4.25in;
1007        text-indent:-.25in;}
1008@list l2:level9
1009        {mso-level-number-format:roman-lower;
1010        mso-level-tab-stop:none;
1011        mso-level-number-position:right;
1012        margin-left:4.75in;
1013        text-indent:-9.0pt;}
1014@list l3
1015        {mso-list-id:588542776;
1016        mso-list-type:hybrid;
1017        mso-list-template-ids:477805396 -2056748102 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1018@list l3:level1
1019        {mso-level-tab-stop:none;
1020        mso-level-number-position:left;
1021        margin-left:.75in;
1022        text-indent:-.25in;}
1023@list l3:level2
1024        {mso-level-number-format:alpha-lower;
1025        mso-level-tab-stop:none;
1026        mso-level-number-position:left;
1027        margin-left:1.25in;
1028        text-indent:-.25in;}
1029@list l3:level3
1030        {mso-level-number-format:roman-lower;
1031        mso-level-tab-stop:none;
1032        mso-level-number-position:right;
1033        margin-left:1.75in;
1034        text-indent:-9.0pt;}
1035@list l3:level4
1036        {mso-level-tab-stop:none;
1037        mso-level-number-position:left;
1038        margin-left:2.25in;
1039        text-indent:-.25in;}
1040@list l3:level5
1041        {mso-level-number-format:alpha-lower;
1042        mso-level-tab-stop:none;
1043        mso-level-number-position:left;
1044        margin-left:2.75in;
1045        text-indent:-.25in;}
1046@list l3:level6
1047        {mso-level-number-format:roman-lower;
1048        mso-level-tab-stop:none;
1049        mso-level-number-position:right;
1050        margin-left:3.25in;
1051        text-indent:-9.0pt;}
1052@list l3:level7
1053        {mso-level-tab-stop:none;
1054        mso-level-number-position:left;
1055        margin-left:3.75in;
1056        text-indent:-.25in;}
1057@list l3:level8
1058        {mso-level-number-format:alpha-lower;
1059        mso-level-tab-stop:none;
1060        mso-level-number-position:left;
1061        margin-left:4.25in;
1062        text-indent:-.25in;}
1063@list l3:level9
1064        {mso-level-number-format:roman-lower;
1065        mso-level-tab-stop:none;
1066        mso-level-number-position:right;
1067        margin-left:4.75in;
1068        text-indent:-9.0pt;}
1069@list l4
1070        {mso-list-id:854225785;
1071        mso-list-type:hybrid;
1072        mso-list-template-ids:-2071413312 1417604178 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1073@list l4:level1
1074        {mso-level-tab-stop:none;
1075        mso-level-number-position:left;
1076        margin-left:.75in;
1077        text-indent:-.25in;}
1078@list l4:level2
1079        {mso-level-number-format:alpha-lower;
1080        mso-level-tab-stop:none;
1081        mso-level-number-position:left;
1082        margin-left:1.25in;
1083        text-indent:-.25in;}
1084@list l4:level3
1085        {mso-level-number-format:roman-lower;
1086        mso-level-tab-stop:none;
1087        mso-level-number-position:right;
1088        margin-left:1.75in;
1089        text-indent:-9.0pt;}
1090@list l4:level4
1091        {mso-level-tab-stop:none;
1092        mso-level-number-position:left;
1093        margin-left:2.25in;
1094        text-indent:-.25in;}
1095@list l4:level5
1096        {mso-level-number-format:alpha-lower;
1097        mso-level-tab-stop:none;
1098        mso-level-number-position:left;
1099        margin-left:2.75in;
1100        text-indent:-.25in;}
1101@list l4:level6
1102        {mso-level-number-format:roman-lower;
1103        mso-level-tab-stop:none;
1104        mso-level-number-position:right;
1105        margin-left:3.25in;
1106        text-indent:-9.0pt;}
1107@list l4:level7
1108        {mso-level-tab-stop:none;
1109        mso-level-number-position:left;
1110        margin-left:3.75in;
1111        text-indent:-.25in;}
1112@list l4:level8
1113        {mso-level-number-format:alpha-lower;
1114        mso-level-tab-stop:none;
1115        mso-level-number-position:left;
1116        margin-left:4.25in;
1117        text-indent:-.25in;}
1118@list l4:level9
1119        {mso-level-number-format:roman-lower;
1120        mso-level-tab-stop:none;
1121        mso-level-number-position:right;
1122        margin-left:4.75in;
1123        text-indent:-9.0pt;}
1124@list l5
1125        {mso-list-id:1022125565;
1126        mso-list-type:hybrid;
1127        mso-list-template-ids:-482838388 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1128@list l5:level1
1129        {mso-level-tab-stop:none;
1130        mso-level-number-position:left;
1131        margin-left:1.0in;
1132        text-indent:-.25in;}
1133@list l5:level2
1134        {mso-level-number-format:alpha-lower;
1135        mso-level-tab-stop:none;
1136        mso-level-number-position:left;
1137        margin-left:1.5in;
1138        text-indent:-.25in;}
1139@list l5:level3
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        margin-left:2.0in;
1144        text-indent:-9.0pt;}
1145@list l5:level4
1146        {mso-level-tab-stop:none;
1147        mso-level-number-position:left;
1148        margin-left:2.5in;
1149        text-indent:-.25in;}
1150@list l5:level5
1151        {mso-level-number-format:alpha-lower;
1152        mso-level-tab-stop:none;
1153        mso-level-number-position:left;
1154        margin-left:3.0in;
1155        text-indent:-.25in;}
1156@list l5:level6
1157        {mso-level-number-format:roman-lower;
1158        mso-level-tab-stop:none;
1159        mso-level-number-position:right;
1160        margin-left:3.5in;
1161        text-indent:-9.0pt;}
1162@list l5:level7
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        margin-left:4.0in;
1166        text-indent:-.25in;}
1167@list l5:level8
1168        {mso-level-number-format:alpha-lower;
1169        mso-level-tab-stop:none;
1170        mso-level-number-position:left;
1171        margin-left:4.5in;
1172        text-indent:-.25in;}
1173@list l5:level9
1174        {mso-level-number-format:roman-lower;
1175        mso-level-tab-stop:none;
1176        mso-level-number-position:right;
1177        margin-left:5.0in;
1178        text-indent:-9.0pt;}
1179@list l6
1180        {mso-list-id:2020618629;
1181        mso-list-type:hybrid;
1182        mso-list-template-ids:-199700640 470186964 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1183@list l6:level1
1184        {mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        margin-left:.75in;
1187        text-indent:-.25in;}
1188@list l6:level2
1189        {mso-level-number-format:alpha-lower;
1190        mso-level-tab-stop:none;
1191        mso-level-number-position:left;
1192        margin-left:1.25in;
1193        text-indent:-.25in;}
1194@list l6:level3
1195        {mso-level-number-format:roman-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:right;
1198        margin-left:1.75in;
1199        text-indent:-9.0pt;}
1200@list l6:level4
1201        {mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        margin-left:2.25in;
1204        text-indent:-.25in;}
1205@list l6:level5
1206        {mso-level-number-format:alpha-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:left;
1209        margin-left:2.75in;
1210        text-indent:-.25in;}
1211@list l6:level6
1212        {mso-level-number-format:roman-lower;
1213        mso-level-tab-stop:none;
1214        mso-level-number-position:right;
1215        margin-left:3.25in;
1216        text-indent:-9.0pt;}
1217@list l6:level7
1218        {mso-level-tab-stop:none;
1219        mso-level-number-position:left;
1220        margin-left:3.75in;
1221        text-indent:-.25in;}
1222@list l6:level8
1223        {mso-level-number-format:alpha-lower;
1224        mso-level-tab-stop:none;
1225        mso-level-number-position:left;
1226        margin-left:4.25in;
1227        text-indent:-.25in;}
1228@list l6:level9
1229        {mso-level-number-format:roman-lower;
1230        mso-level-tab-stop:none;
1231        mso-level-number-position:right;
1232        margin-left:4.75in;
1233        text-indent:-9.0pt;}
1234ol
1235        {margin-bottom:0in;}
1236ul
1237        {margin-bottom:0in;}
1238-->
1239</style>
1240<!--[if gte mso 10]>
1241<style>
1242 /* Style Definitions */
1243 table.MsoNormalTable
1244        {mso-style-name:"Table Normal";
1245        mso-tstyle-rowband-size:0;
1246        mso-tstyle-colband-size:0;
1247        mso-style-noshow:yes;
1248        mso-style-priority:99;
1249        mso-style-parent:"";
1250        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1251        mso-para-margin:0in;
1252        mso-para-margin-bottom:.0001pt;
1253        mso-pagination:widow-orphan;
1254        font-size:12.0pt;
1255        font-family:"Times New Roman",serif;
1256        mso-bidi-font-family:"Times New Roman";
1257        mso-bidi-theme-font:minor-bidi;}
1258</style>
1259<![endif]--><!--[if gte mso 9]><xml>
1260 <o:shapedefaults v:ext="edit" spidmax="1029"/>
1261</xml><![endif]--><!--[if gte mso 9]><xml>
1262 <o:shapelayout v:ext="edit">
1263  <o:idmap v:ext="edit" data="1"/>
1264 </o:shapelayout></xml><![endif]-->
1265</head>
1266
1267<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1268
1269<div class=WordSection1>
1270
1271<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge Flipping in
1272GSAS-II - sucrose<o:p></o:p></span></h1>
1273
1274<P><BL>
1275 <LI>Exercise files are created <A href="../FitPeaks/Fit Peaks.htm#sucrose_peak_fit"
1276 target="_blank">in this tutorial</a> (3rd section)
1277</BL></P><P></P>
1278
1279<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
1280 
1281<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
1282of sucrose from powder diffraction data via charge flipping. This structure was
1283originally solved from single crystal data in the space group P2<sub>1</sub>.
1284It is a difficult exercise to complete as the charge flipping does not always
1285yield a solution and to even have a chance the Pawley refinement must be done
1286with particular care. We have given a route that sometimes works.</p>
1287
1288<p class=MsoNormal>If you have not done so already, start GSAS-II and open the
1289GSAS-II project file (I called it <span class=SpellE><b style='mso-bidi-font-weight:
1290normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1291minor-latin;mso-hansi-theme-font:minor-latin'>sucrose.gpx</span></b></span>)
1292you saved from the third part of the peak fitting-indexing exercise. If you
1293didn’t do that exercise, do it now.</p>
1294
1295<h2>Step 1: Setup for Pawley refinement</h2>
1296
1297<p class=MsoNormal>There are a number of steps that must be done in preparation
1298for a Pawley refinement after having completed the unit cell indexing and new
1299phase creation. These cover two things: one is to prepare the powder pattern
1300(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1301
1302<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1303style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1304style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1305<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1306mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1307in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1308region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
1309Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1310mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1311symbol;mso-symbol-font-family:Symbol'>Q</span></span>. There is an area
1312relatively clear of peaks that makes a good place to end the calculations with
1313a reflection set of <span class=SpellE>d<sub>min</sub></span> ~1Å resolution
1314needed for charge flipping. Enter <b style='mso-bidi-font-weight:normal'><span
1315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1316mso-hansi-theme-font:minor-latin'>23.55</span></b> for <span class=SpellE><b
1317style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Tmax</span></b></span>
1319as the upper limit and make a note of the exact d-spacing (1.0125Å) using the
1320mouse cursor on the plot.</p>
1321
1322<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1323style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1324style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1325<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1326mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1327Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1328style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1329mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1330style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1331mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1332profile</span></b> to recover the default values. The peak fitting done earlier
1333is over a much more limited range of 2<span style='font-family:Symbol;
1334mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1335mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1336symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that might
1337not extrapolate well over the wider range to be used in the Pawley refinement.
1338We will refine them again later.</p>
1339
1340<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1341style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1342style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1343<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
1345Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
1346normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1347minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.
1348While you are here set <b style='mso-bidi-font-weight:normal'><span
1349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1350mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to <b
1351style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1352mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000</span></b>.</p>
1353
1354<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1355style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1356style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1357to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1358mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b>
1359to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1360"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1361minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1362normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1363minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1364box and enter the d-spacing (<b style='mso-bidi-font-weight:normal'><span
1365style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1366mso-hansi-theme-font:minor-latin'>1.0125</span></b>) into the <b
1367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
1369class=SpellE>dmin</span></span></b> box. Set the <b style='mso-bidi-font-weight:
1370normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1371minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pawley
1372neg. wt.</span></b> to <b style='mso-bidi-font-weight:normal'><span
1373style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1374mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.001</span></b></p>
1375
1376<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
1377style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1378mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
1379
1380<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1381 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1382 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1383 <v:stroke joinstyle="miter"/>
1384 <v:formulas>
1385  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1386  <v:f eqn="sum @0 1 0"/>
1387  <v:f eqn="sum 0 0 @1"/>
1388  <v:f eqn="prod @2 1 2"/>
1389  <v:f eqn="prod @3 21600 pixelWidth"/>
1390  <v:f eqn="prod @3 21600 pixelHeight"/>
1391  <v:f eqn="sum @0 0 1"/>
1392  <v:f eqn="prod @6 1 2"/>
1393  <v:f eqn="prod @7 21600 pixelWidth"/>
1394  <v:f eqn="sum @8 21600 0"/>
1395  <v:f eqn="prod @7 21600 pixelHeight"/>
1396  <v:f eqn="sum @10 21600 0"/>
1397 </v:formulas>
1398 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1399 <o:lock v:ext="edit" aspectratio="t"/>
1400</v:shapetype><v:shape id="Picture_x0020_42" o:spid="_x0000_i1062" type="#_x0000_t75"
1401 style='width:451.5pt;height:180.75pt;visibility:visible;mso-wrap-style:square'>
1402 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image049.png" o:title=""/>
1403</v:shape><![endif]--><![if !vml]><img width=602 height=241
1404src="Charge%20Flipping%20-%20sucrose_files/image050.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
1405
1406<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1407style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1408mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1409for some text. Do <b style='mso-bidi-font-weight:normal'><span
1410style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1411mso-hansi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>;
1412a dialog box will appear</p>
1413
1414<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1415 id="Picture_x0020_43" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:241.5pt;
1416 height:228.75pt;visibility:visible;mso-wrap-style:square'>
1417 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image051.png" o:title=""/>
1418</v:shape><![endif]--><![if !vml]><img width=322 height=305
1419src="Charge%20Flipping%20-%20sucrose_files/image051.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
1420
1421<p class=MsoNormal>Select the only choice and press <b style='mso-bidi-font-weight:
1422normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1423minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; the desired data
1424set will be added to this phase for analysis. The data tab now shows the new
1425data set.</p>
1426
1427<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1428 id="Picture_x0020_44" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:6in;
1429 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1430 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image052.png" o:title=""/>
1431</v:shape><![endif]--><![if !vml]><img width=576 height=502
1432src="Charge%20Flipping%20-%20sucrose_files/image053.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
1433
1434<p class=MsoNormal>I’ve stretched the window slightly to see the entire
1435contents. This is the location for all the phase dependent parameters for this
1436histogram. Notice that it includes phase fraction, size &amp; <span
1437class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
1438and extinction corrections. The <span class=SpellE>Babinet</span> correction is
1439intended for protein work where a significant region of the structure is disordered
1440solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
1441surfaces as well as preferred orientation correction curves.</p>
1442
1443<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1444style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1445mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1446empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
1447style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1448mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
1449makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1450normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1451minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
1452The table should list reflections 0~780. Select and check the refine column
1453using the same technique you used for the peak list. </p>
1454
1455<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1456 id="Picture_x0020_45" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:468pt;
1457 height:238.5pt;visibility:visible;mso-wrap-style:square'>
1458 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image054.png" o:title=""/>
1459</v:shape><![endif]--><![if !vml]><img width=624 height=318
1460src="Charge%20Flipping%20-%20sucrose_files/image054.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
1461
1462<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
1463you didn’t skip a step as it might not work correctly if you did.</p>
1464
1465<h2>Step 2: Pawley refinement</h2>
1466
1467<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1468normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1469minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1470the main GSAS-II data tree window. Before it begins a backup of the project
1471file is made; the name will be <b style='mso-bidi-font-weight:normal'><span
1472style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1473mso-hansi-theme-font:minor-latin'>sucrose.bck0.gpx</span></b>. It can be used
1474to recover from a bad refinement. A progress dialog box will appear showing the
1475residual as the refinement proceeds. Notice that there was a singular matrix
1476warning on the console window and perhaps the last reflection (781) was removed
1477from the refinement because it was off the end of the used part of the pattern.
1478This is the GSAS-II singular matrix recovery mechanism; you can go to the <b
1479style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1480mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley
1481reflections</span></b> tab and uncheck the last reflection. Then repeat <b
1482style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1483mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
1484to make sure it has essentially minimized. My refinement completed with <span
1485class=SpellE>Rwp</span> ~25% (NB: here and after succeeding refinements your <span
1486class=SpellE>Rwp</span> values may be slightly different from what I show
1487here); a dialog box appears asking if you wish to load the result. Press <b
1488style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1489mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1490To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted
1491the width and height).</p>
1492
1493<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1494 id="Picture_x0020_46" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:420.75pt;
1495 height:360.75pt;visibility:visible;mso-wrap-style:square'>
1496 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image055.png" o:title=""/>
1497</v:shape><![endif]--><![if !vml]><img width=561 height=481
1498src="Charge%20Flipping%20-%20sucrose_files/image056.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
1499
1500<p class=MsoNormal>It is evident from examining the plot that some improvement
1501can be had by refining the lattice and profile parameters and perhaps the
1502sample X position. Go to <b style='mso-bidi-font-weight:normal'><span
1503style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1504mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> in the GSAS-II data
1505tree and check the <b style='mso-bidi-font-weight:normal'><span
1506style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1507mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Now select <b
1508style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1510parameters</span></b> for the PWDR data set in the GSAS-II data tree and check <b
1511style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1512mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,
1513<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>,
1515<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,<b
1517style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1518mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
1519class=GramE>X</span> </span></b>&amp;<b style='mso-bidi-font-weight:normal'><span
1520style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1521mso-hansi-theme-font:minor-latin'> Y</span></b>. The go to <b style='mso-bidi-font-weight:
1522normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1523minor-latin;mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and
1524check <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1525mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span
1526class=SpellE>displ</span></span></b>.; make the <b style='mso-bidi-font-weight:
1527normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1528minor-latin;mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> <b
1529style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1530mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000</span></b>
1531if you didn’t do this earlier. Repeat <b style='mso-bidi-font-weight:normal'><span
1532style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1533mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>until converged;
1534I obtained an improved residual of ~7.3% with a much better fit at the high
1535angle part of the pattern but still not fit well for the lower part.</p>
1536
1537<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1538 id="Picture_x0020_47" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:417.75pt;
1539 height:358.5pt;visibility:visible;mso-wrap-style:square'>
1540 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image057.png" o:title=""/>
1541</v:shape><![endif]--><![if !vml]><img width=557 height=478
1542src="Charge%20Flipping%20-%20sucrose_files/image058.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
1543
1544<p class=MsoNormal>What you see is that the background has a substantial
1545diffuse scattering feature at ~5deg and there are some peak shape issues (which
1546may be a consequence of the poor background fit). We’d like the fit to be
1547better before trying charge flipping. First select <b style='mso-bidi-font-weight:
1548normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1549minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>, set <b
1550style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1551mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peaks in background:
1552No. peaks</span></b> to <b style='mso-bidi-font-weight:normal'><span
1553style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1554mso-hansi-theme-font:minor-latin'>1</span></b> from the pull down box; the
1555window changes to </p>
1556
1557<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1558 id="Picture_x0020_48" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:325.5pt;
1559 height:165pt;visibility:visible;mso-wrap-style:square'>
1560 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image059.png" o:title=""/>
1561</v:shape><![endif]--><![if !vml]><img width=434 height=220
1562src="Charge%20Flipping%20-%20sucrose_files/image060.png" v:shapes="Picture_x0020_48"><![endif]></span><span
1563style='mso-spacerun:yes'> </span></p>
1564
1565<p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span
1566style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1567mso-hansi-theme-font:minor-latin'>5.0</span></b> for <span class=SpellE><b
1568style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1569mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>pos</span></b></span>,
1570<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1571mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>100000</span></b>
1572for <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1574mso-hansi-theme-font:minor-latin'>int</span></b></span> and <b
1575style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1576mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1000</span></b>
1577for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1578mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>sig</span></b>
1579(as appropriate for broad diffuse peaks) and then check all three refine boxes.
1580Also set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
1582class=SpellE>coeff</span>.</span></b> <span class=GramE>pulldown</span> to <b
1583style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>5</span></b>
1585for the <span class=SpellE>Chebyschev</span> part of the background. The window
1586should look like</p>
1587
1588<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1589 id="Picture_x0020_49" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:418.5pt;
1590 height:184.5pt;visibility:visible;mso-wrap-style:square'>
1591 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image061.png" o:title=""/>
1592</v:shape><![endif]--><![if !vml]><img width=558 height=246
1593src="Charge%20Flipping%20-%20sucrose_files/image062.png" v:shapes="Picture_x0020_49"><![endif]></span></p>
1594
1595<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
1596style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1597mso-hansi-theme-font:minor-latin'>Controls</span></b> item in the GSAS-II data
1598tree and set the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1599"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1600minor-latin'>Max cycles</span></b> to <b style='mso-bidi-font-weight:normal'><span
1601style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1602mso-hansi-theme-font:minor-latin'>5</span></b>. Now do <b style='mso-bidi-font-weight:
1603normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1604minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> until
1605the refinement converges. After a set of refinement cycles go to the <b
1606style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1607mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley
1608reflections</span></b> tab and check the intensities. If there are many
1609negatives amongst the highest angle reflections do <b style='mso-bidi-font-weight:
1610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1611minor-latin;mso-hansi-theme-font:minor-latin'>Pawley update</span></b>, this
1612replaces all the values with those in the extracted from the profile as listed
1613in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1614mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
1615list</span></b> for the PWDR data set each multiplied by 0.5. Additionally
1616their refinement flags are turned off. Do <b style='mso-bidi-font-weight:normal'><span
1617style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1618mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b><span
1619style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1620mso-hansi-theme-font:minor-latin'>; this will adjust all the reflections in the
1621vicinity of the reset ones</span>. You may repeat this process to suppress any
1622new negatives that may appear. Then set all the Pawley refinement flags back on
1623(excluding any that lead to a singular matrix) and repeat the refinement. After
1624refinement, mine converged to ~5.3% with very few negatives and the plot looked
1625like</p>
1626
1627<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1628 id="_x0000_i1054" type="#_x0000_t75" style='width:383.25pt;height:328.5pt;
1629 visibility:visible;mso-wrap-style:square'>
1630 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image063.png" o:title=""/>
1631</v:shape><![endif]--><![if !vml]><img width=511 height=438
1632src="Charge%20Flipping%20-%20sucrose_files/image064.png" v:shapes="_x0000_i1054"><![endif]></span></p>
1633
1634<p class=MsoNormal>Let’s see if this is good enough for charge flipping.</p>
1635
1636<h2>Step 3: Charge flipping</h2>
1637
1638<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
1639Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b>
1641and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1642"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1643minor-latin'>Charge flip controls</span></b> in the middle of the <b
1644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1646tab.</p>
1647
1648<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1649mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1650"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1651</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1653mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
1654style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
165611bmb_8716.fxye Bank 1</span></b> (the only choice!). This makes the reflection
1657set to be used those in <b style='mso-bidi-font-weight:normal'><span
1658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1659mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR
1660data set; these should match the <b style='mso-bidi-font-weight:normal'><span
1661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1662mso-hansi-theme-font:minor-latin'>Pawley reflection</span></b> set.</p>
1663
1664<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1665mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1666"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1667</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
1668style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1669mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
1670style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
1672controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
1673style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1674mso-hansi-theme-font:minor-latin'>20%</span></b>. This controls the map search
1675routine.</p>
1676
1677<p class=MsoNormal>For powder data it is not usually advisable to select a <b
1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
1680element</span></b>; if selected a periodic table appears – select an element or
1681‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
1683The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1684mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
1685defines the map spacing and thus the extent of the reflection set; the observed
1686reflection set is zero filled to this limit for charge flipping. The <b
1687style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
1689and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
1691determine the lower threshold and upper limit for charge flipping,
1692respectively. The latter is used to avoid “Uranium solutions” in the result.
1693Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1694"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1695minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
1696ones. For sucrose set it to <b style='mso-bidi-font-weight:normal'><span
1697style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1698mso-hansi-theme-font:minor-latin'>12.</span></b> When ready select <b
1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Charge
1701flipping</span></b>; a progress bar dialog will appear that tracks the residual
1702found in each charge flipping cycle. It will quickly drop to some level
1703(42-44%) and then for a successful charge flipping run perhaps drop again into
1704the 20-25% range after a considerable length of time. If it does drop then let
1705it run for a little bit; this “anneals” in the solution and generally gives a
1706better result. You should save the project if you get an apparently good
1707solution. Many times it will not drop below ~40%; just try <b style='mso-bidi-font-weight:
1708normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1709minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>
1710again. If several tries fail to yield a solution, go back to the last step of
1711the Pawley refinement and just repeat it (that is do <b style='mso-bidi-font-weight:
1712normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1713minor-latin;mso-hansi-theme-font:minor-latin'>Pawley update</span></b> and <b
1714style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1715mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>).
1716This will generate a different set of intensities for the highly overlapped
1717part of the powder pattern; perhaps they will give a successful charge flip
1718solution. Unless otherwise interrupted, GSAS-II will try 10000 times for a
1719charge flip solution (for sucrose this takes 5-10min on my laptop). Press <b
1720style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1721mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
1722to stop the charge flipping; a peak list and a drawing of the solution will
1723appear. One of my runs gave</p>
1724
1725<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1726 id="Picture_x0020_51" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
1727 height:234.75pt;visibility:visible;mso-wrap-style:square'>
1728 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image065.png" o:title=""/>
1729</v:shape><![endif]--><![if !vml]><img width=624 height=313
1730src="Charge%20Flipping%20-%20sucrose_files/image066.png" v:shapes="Picture_x0020_51"><![endif]></span></p>
1731
1732<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1733
1734<p class=MsoNormal><!--[if gte vml 1]><v:group id="Group_x0020_39" o:spid="_x0000_s1026"
1735 style='position:absolute;margin-left:156.1pt;margin-top:147.65pt;width:53.1pt;
1736 height:36.25pt;rotation:2373784fd;z-index:251662336;
1737 mso-position-horizontal-relative:margin;mso-width-relative:margin;
1738 mso-height-relative:margin' coordsize="15335,13335" o:gfxdata="UEsDBBQABgAIAAAAIQC2gziS/gAAAOEBAAATAAAAW0NvbnRlbnRfVHlwZXNdLnhtbJSRQU7DMBBF
173990jcwfIWJU67QAgl6YK0S0CoHGBkTxKLZGx5TGhvj5O2G0SRWNoz/78nu9wcxkFMGNg6quQqL6RA
17400s5Y6ir5vt9lD1JwBDIwOMJKHpHlpr69KfdHjyxSmriSfYz+USnWPY7AufNIadK6MEJMx9ApD/oD
1741OlTrorhX2lFEilmcO2RdNtjC5xDF9pCuTyYBB5bi6bQ4syoJ3g9WQ0ymaiLzg5KdCXlKLjvcW893
1742SUOqXwnz5DrgnHtJTxOsQfEKIT7DmDSUCaxw7Rqn8787ZsmRM9e2VmPeBN4uqYvTtW7jvijg9N/y
1743JsXecLq0q+WD6m8AAAD//wMAUEsDBBQABgAIAAAAIQA4/SH/1gAAAJQBAAALAAAAX3JlbHMvLnJl
1744bHOkkMFqwzAMhu+DvYPRfXGawxijTi+j0GvpHsDYimMaW0Yy2fr2M4PBMnrbUb/Q94l/f/hMi1qR
1745JVI2sOt6UJgd+ZiDgffL8ekFlFSbvV0oo4EbChzGx4f9GRdb25HMsYhqlCwG5lrLq9biZkxWOiqY
174622YiTra2kYMu1l1tQD30/bPm3wwYN0x18gb45AdQl1tp5j/sFB2T0FQ7R0nTNEV3j6o9feQzro1i
1747OWA14Fm+Q8a1a8+Bvu/d/dMb2JY5uiPbhG/ktn4cqGU/er3pcvwCAAD//wMAUEsDBBQABgAIAAAA
1748IQCA0zVYHAQAANIQAAAOAAAAZHJzL2Uyb0RvYy54bWzsWFuL4zYUfi/0Pwg/FjK2Y8dJzGSWaS5D
1749YdsubPoDFFm+sLbkSkqc2aX/vUcXJ06moWUXSinxgyNZR+fynaPz2Xl8d2xqdKBCVpwtvPAh8BBl
1750hGcVKxbeb9vNaOYhqTDLcM0ZXXivVHrvnr7/7rFrUzrmJa8zKhAoYTLt2oVXKtWmvi9JSRssH3hL
1751GSzmXDRYwVQUfiZwB9qb2h8HQeJ3XGSt4IRKCU9XdtF7MvrznBL1a55LqlC98MA3Ze7C3Hf67j89
17524rQQuC0r4tzAX+FFgysGRk+qVlhhtBfVG1VNRQSXPFcPhDc+z/OKUBMDRBMGV9G8CL5vTSxF2hXt
1753CSaA9gqnr1ZLfjl8EKjKFl409xDDDeTImEUwB3C6tkhB5kW0H9sPwkYIw/ecfJKw7F+v63lhhdGu
1754+5lnoA/vFTfgHHPRIMEhCeNwGo2T2DwFENDRZOT1lBF6VIjAw2QaR1PIG4GlOAmi6cRmjJSQ1je7
1755SLl2+8JJFE3stjDSQ+0rTrUDzmnnpI4QKk+ewZXfBu7HErfU5Exq4By4McRgwX0WBEVTC62R6HGV
1756Q1AHK9o/Cdj/NZw6IxcAxuE8tBj1GM7DOLZQmNEQCZySvVQvlAMqOMWH91LBMlRxBiM7cG5vIYC8
1757qeFs/OCjAHVI6wr685P1UuGFVHlDanwhdUtXdCF1SxeENvArCeBCyWQSJRaE4uQalMNtQaiNU8y4
17587GEgR+ZwgBHCuqVtbc22XOrq06hAZW4N4qADxDRqZ+mJqfBeGuLW0pGrRiNtdzkzAvrVdacSHoJO
1759tbPhtFhp77QRPUTdwnOJQOV5KJXgn+DgBcZ6ww90y80WpZ2OJ1PonMYVkz/w4CxC9ruK/Eg/DzdM
1760g/k0APjOx7M1inrL8HwcxMncnc03i86gLbxLAzUbGhp4drGnl+p/rYWBdB9HL0BqLqm1p2H6G7jy
1761qgZ2YMBP/3G8IFM2HDcwlaALaHCIGd9AOOYU10zXRzgPJrYQJK+rTK9qPKQodstaoAOG2DcbfW5c
1762WV6IAQOxzGgrKc7WbqxwVdsxWK9NzUO3cYWp+46hvi/zYL6erWfxKB4n61EcrFaj580yHiWbcDpZ
1763RavlchX+oTEP47Sssowy7V1Pw2H8zzqxeyGwBHoi4osoroLdwPU2WP/SDUMYEEv/a8Huu7HljR3P
1764XqEzG0qDEwXvQcBtJRefPdTBO8XCk7/vsaAeqn9iwCvmwMBLiJmY8vWQGK7shiuYEVC18IiCFmAn
1765S2VfXfatqIoSbIWmYhl/BorNK928gZFlav1yEyC3f4vloP0PWG6mMdbuAA9+G8tZhMNgpsvUFrMj
1766vUTT3aAz3UnP0HfPx3fSS2+SxZ307qR3J73/M+mZr1P4cDYU7j7y9Zf5cG5I8vxXxNOfAAAA//8D
1767AFBLAwQUAAYACAAAACEAjDHqat4AAAALAQAADwAAAGRycy9kb3ducmV2LnhtbEyPy07DMBBF90j8
1768gzVI7KjzIrghToUQXSMKG3Zu7CYW9ji13Sbw9ZgVXY7u0b1n2s1iDTkrH7RDDvkqA6Kwd1LjwOHj
1769fXvHgIQoUArjUHH4VgE23fVVKxrpZnxT510cSCrB0AgOY4xTQ2noR2VFWLlJYcoOzlsR0+kHKr2Y
1770U7k1tMiymlqhMS2MYlLPo+q/difLAX1RH2czh1dWbasX9ql/yqPm/PZmeXoEEtUS/2H400/q0CWn
1771vTuhDMRwKPOiSCiHYn1fAklElbMKyD5F9QMD2rX08ofuFwAA//8DAFBLAQItABQABgAIAAAAIQC2
1772gziS/gAAAOEBAAATAAAAAAAAAAAAAAAAAAAAAABbQ29udGVudF9UeXBlc10ueG1sUEsBAi0AFAAG
1773AAgAAAAhADj9If/WAAAAlAEAAAsAAAAAAAAAAAAAAAAALwEAAF9yZWxzLy5yZWxzUEsBAi0AFAAG
1774AAgAAAAhAIDTNVgcBAAA0hAAAA4AAAAAAAAAAAAAAAAALgIAAGRycy9lMm9Eb2MueG1sUEsBAi0A
1775FAAGAAgAAAAhAIwx6mreAAAACwEAAA8AAAAAAAAAAAAAAAAAdgYAAGRycy9kb3ducmV2LnhtbFBL
1776BQYAAAAABAAEAPMAAACBBwAAAAA=
1777">
1778 <v:shape id="Arc_x0020_37" o:spid="_x0000_s1027" style='position:absolute;
1779  top:4191;width:9144;height:9144;visibility:visible;mso-wrap-style:square;
1780  v-text-anchor:middle' coordsize="914400,914400" o:gfxdata="UEsDBBQABgAIAAAAIQDb4fbL7gAAAIUBAAATAAAAW0NvbnRlbnRfVHlwZXNdLnhtbHyQz07DMAyH
178170i8Q+QralM4IITa7kDhCAiNB7ASt43WOlEcyvb2pNu4IODoPz9/n1xv9vOkForiPDdwXVagiI23
1782jocG3rdPxR0oScgWJ8/UwIEENu3lRb09BBKV0ywNjCmFe63FjDSjlD4Q50nv44wpl3HQAc0OB9I3
1783VXWrjedEnIq03oC27qjHjympx31un0wiTQLq4bS4shrAECZnMGVTvbD9QSnOhDInjzsyuiBXWQP0
1784r4R18jfgnHvJr4nOknrFmJ5xzhraRtHWf3Kkpfz/yGo5S+H73hkquyhdjr3R8m2lj09svwAAAP//
1785AwBQSwMEFAAGAAgAAAAhAFr0LFu/AAAAFQEAAAsAAABfcmVscy8ucmVsc2zPwWrDMAwG4Ptg72B0
1786X5TuUMaI01uh19I+gLGVxCy2jGSy9e1nemrHjpL4P0nD4SetZiPRyNnCruvBUPYcYp4tXC/Htw8w
1787Wl0ObuVMFm6kcBhfX4Yzra62kC6xqGlKVgtLreUTUf1CyWnHhXKbTCzJ1VbKjMX5LzcTvvf9HuXR
1788gPHJNKdgQU5hB+ZyK23zHztFL6w81c5zQp6m6P9TMfB3PtPWFCczVQtB9N4U2rp2HOA44NMz4y8A
1789AAD//wMAUEsDBBQABgAIAAAAIQCcSMxnwwAAANsAAAAPAAAAZHJzL2Rvd25yZXYueG1sRI/BasJA
1790EIbvhb7DMoXe6qZSio1ugqSIngrGQultyI5JMDsbs2uMb985FDwO//zffLPKJ9epkYbQejbwOktA
1791EVfetlwb+D5sXhagQkS22HkmAzcKkGePDytMrb/ynsYy1kogHFI00MTYp1qHqiGHYeZ7YsmOfnAY
1792ZRxqbQe8Ctx1ep4k79phy3KhwZ6KhqpTeXGiUXaf9FEV51/6wYLOX+M+bLUxz0/Tegkq0hTvy//t
1793nTXwJvbyiwBAZ38AAAD//wMAUEsBAi0AFAAGAAgAAAAhANvh9svuAAAAhQEAABMAAAAAAAAAAAAA
1794AAAAAAAAAFtDb250ZW50X1R5cGVzXS54bWxQSwECLQAUAAYACAAAACEAWvQsW78AAAAVAQAACwAA
1795AAAAAAAAAAAAAAAfAQAAX3JlbHMvLnJlbHNQSwECLQAUAAYACAAAACEAnEjMZ8MAAADbAAAADwAA
1796AAAAAAAAAAAAAAAHAgAAZHJzL2Rvd25yZXYueG1sUEsFBgAAAAADAAMAtwAAAPcCAAAAAA==
1797" path="m457200,nsc709705,,914400,204695,914400,457200r-457200,l457200,xem457200,nfc709705,,914400,204695,914400,457200e"
1798  filled="f" strokecolor="red" strokeweight="1.5pt">
1799  <v:path arrowok="t" o:connecttype="custom" o:connectlocs="0,0;0,0"
1800   o:connectangles="0,0"/>
1801 </v:shape><v:shape id="Arc_x0020_38" o:spid="_x0000_s1028" style='position:absolute;
1802  left:6191;width:9144;height:9144;rotation:180;visibility:visible;
1803  mso-wrap-style:square;v-text-anchor:middle' coordsize="914400,914400"
1804  o:gfxdata="UEsDBBQABgAIAAAAIQDb4fbL7gAAAIUBAAATAAAAW0NvbnRlbnRfVHlwZXNdLnhtbHyQz07DMAyH
180570i8Q+QralM4IITa7kDhCAiNB7ASt43WOlEcyvb2pNu4IODoPz9/n1xv9vOkForiPDdwXVagiI23
1806jocG3rdPxR0oScgWJ8/UwIEENu3lRb09BBKV0ywNjCmFe63FjDSjlD4Q50nv44wpl3HQAc0OB9I3
1807VXWrjedEnIq03oC27qjHjympx31un0wiTQLq4bS4shrAECZnMGVTvbD9QSnOhDInjzsyuiBXWQP0
1808r4R18jfgnHvJr4nOknrFmJ5xzhraRtHWf3Kkpfz/yGo5S+H73hkquyhdjr3R8m2lj09svwAAAP//
1809AwBQSwMEFAAGAAgAAAAhAFr0LFu/AAAAFQEAAAsAAABfcmVscy8ucmVsc2zPwWrDMAwG4Ptg72B0
1810X5TuUMaI01uh19I+gLGVxCy2jGSy9e1nemrHjpL4P0nD4SetZiPRyNnCruvBUPYcYp4tXC/Htw8w
1811Wl0ObuVMFm6kcBhfX4Yzra62kC6xqGlKVgtLreUTUf1CyWnHhXKbTCzJ1VbKjMX5LzcTvvf9HuXR
1812gPHJNKdgQU5hB+ZyK23zHztFL6w81c5zQp6m6P9TMfB3PtPWFCczVQtB9N4U2rp2HOA44NMz4y8A
1813AAD//wMAUEsDBBQABgAIAAAAIQCgNos2xAAAANsAAAAPAAAAZHJzL2Rvd25yZXYueG1sRI/RasJA
1814FETfBf9huULfdBNbi0RXKRXBPgg19QMu2WsSzd4Nu2tM/fquUPBxmJkzzHLdm0Z05HxtWUE6SUAQ
1815F1bXXCo4/mzHcxA+IGtsLJOCX/KwXg0HS8y0vfGBujyUIkLYZ6igCqHNpPRFRQb9xLbE0TtZZzBE
18166UqpHd4i3DRymiTv0mDNcaHClj4rKi751Sj46vL74buebfyuT/fT++vGzdqzUi+j/mMBIlAfnuH/
18179k4reEvh8SX+ALn6AwAA//8DAFBLAQItABQABgAIAAAAIQDb4fbL7gAAAIUBAAATAAAAAAAAAAAA
1818AAAAAAAAAABbQ29udGVudF9UeXBlc10ueG1sUEsBAi0AFAAGAAgAAAAhAFr0LFu/AAAAFQEAAAsA
1819AAAAAAAAAAAAAAAAHwEAAF9yZWxzLy5yZWxzUEsBAi0AFAAGAAgAAAAhAKA2izbEAAAA2wAAAA8A
1820AAAAAAAAAAAAAAAABwIAAGRycy9kb3ducmV2LnhtbFBLBQYAAAAAAwADALcAAAD4AgAAAAA=
1821" path="m457200,nsc709705,,914400,204695,914400,457200r-457200,l457200,xem457200,nfc709705,,914400,204695,914400,457200e"
1822  filled="f" strokecolor="red" strokeweight="1.5pt">
1823  <v:path arrowok="t" o:connecttype="custom" o:connectlocs="0,0;0,0"
1824   o:connectangles="0,0"/>
1825 </v:shape><w:wrap anchorx="margin"/>
1826</v:group><![endif]--><![if !vml]><span style='mso-ignore:vglayout;position:
1827absolute;z-index:251662336;margin-left:236px;margin-top:204px;width:15px;
1828height:34px'><img width=15 height=34
1829src="Charge%20Flipping%20-%20sucrose_files/image067.png" v:shapes="Group_x0020_39 Arc_x0020_37 Arc_x0020_38"></span><![endif]><span
1830style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
1831 o:spid="_x0000_i1052" type="#_x0000_t75" style='width:366pt;height:315.75pt;
1832 visibility:visible;mso-wrap-style:square'>
1833 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image068.png" o:title=""/>
1834</v:shape><![endif]--><![if !vml]><img width=488 height=421
1835src="Charge%20Flipping%20-%20sucrose_files/image069.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
1836
1837<p class=MsoNormal>The result looks very promising! Charge flipping operates
1838without regard to symmetry and GSAS-II attempts to locate the map with respect
1839to the symmetry elements from the computed reflection phases. (NB: charge flipping
1840also will give a solution without regard to handedness; this solution may be
1841either the correct one for sucrose or its inverse.) Errors in these phases can
1842disrupt this process so that the map and peak positions are offset from their
1843true positions. To discover this and fix it, rotate the drawing around to check
1844that atom positions are related via the 2<sub>1</sub> screw axis (through the
1845multicolored cross in the center of the cell and parallel to the y-axis – the
1846green cell edge). Avoid motions with the right mouse button pressed, this moves
1847the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
1848style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1849mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
1850cell center. I’ve placed the symbol for a 2<sub>1</sub> axis on my drawing
1851above to show where I think it should be. If you find an offset to the map,
1852orient it so the offset is horizontal or vertical and then press the <b
1853style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1854mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>L</span></b>,
1855<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1856mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>,
1857<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
1859or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1860mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
1861keys to shift the map and peaks as needed. The shift is in resolution units
1862(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
1863peak positions in the table are updated as the offset is changed. In this case,
1864I needed just a few steps to correct the map offset. NB: you can use these keys
1865to move the result anywhere you wish, e.g. to select a different origin for the
1866structure but pay attention to the location of symmetry elements. After
1867adjustment, my solution looked like</p>
1868
1869<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1870 id="Picture_x0020_53" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:399pt;
1871 height:345pt;visibility:visible;mso-wrap-style:square'>
1872 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image070.png" o:title=""/>
1873</v:shape><![endif]--><![if !vml]><img width=532 height=460
1874src="Charge%20Flipping%20-%20sucrose_files/image071.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
1875
1876<h2>Step 4: Obtain solution from charge flip result</h2>
1877
1878<p class=MsoNormal>The next step is to extract the unique peak positions from
1879the map and make atoms out of them. The map peak list is initially sorted by
1880peak magnitude; you can change the sorting to be along any of the column
1881headings in the table by a single click on the desired heading. The <span
1882class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1883"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1884minor-latin'>dzero</span></b></span> column gives the distance of each peak
1885from the origin. The menu items under Map peaks give you several tools to aid
1886in the peak selection process; we will just use a couple in this example. I
1887have chosen to proceed by sorting the atoms by <b style='mso-bidi-font-weight:
1888normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1889minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>, selecting all and
1890then finding the unique ones. </p>
1891
1892<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1893mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1894"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1895</span></span></span><![endif]>Do a single click on the <b style='mso-bidi-font-weight:
1896normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1897minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b> column heading. This
1898will sort the peaks in increasing z-axis coordinate.</p>
1899
1900<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1901mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1902"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1903</span></span></span><![endif]>Do a single click on the upper left (empty) box
1904of the table. All entries will be colored grey indicating their selection.</p>
1905
1906<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1907mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1908"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1909</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1910style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1911mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
1912should select (grey) 23 out of 46 peak positions in the table and all should be
1913near the top of the list. The console displays this as both the number of
1914unique peaks and the fraction found (the ideal value, 0.5, for the latter is
1915easily inferred from the space group). Given the formula for sucrose is C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>
1916that would be all the C &amp; O atoms! They will be colored green in the plot.
1917If more are selected then check the map offset – it may need a slight
1918correction.</p>
1919
1920<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1921 id="Picture_x0020_54" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:382.5pt;
1922 height:309.75pt;visibility:visible;mso-wrap-style:square'>
1923 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image072.png" o:title=""/>
1924</v:shape><![endif]--><![if !vml]><img width=510 height=413
1925src="Charge%20Flipping%20-%20sucrose_files/image073.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
1926
1927<p class=MsoNormal>The drawing shows the selected atoms in green.</p>
1928
1929<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1930 id="Picture_x0020_55" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:394.5pt;
1931 height:342.75pt;visibility:visible;mso-wrap-style:square'>
1932 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image074.png" o:title=""/>
1933</v:shape><![endif]--><![if !vml]><img width=526 height=457
1934src="Charge%20Flipping%20-%20sucrose_files/image075.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
1935
1936<p class=MsoNormal>Notice that in my case one atom is in a neighboring
1937molecule, one can deselect it and then pick the desired equivalent. Hold the <b
1938style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1939mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Shift</span></b>
1940key down and use the right mouse button to pick/unpick atoms in the drawing.
1941NB: the left mouse button will clear all the selections. The other two “lone”
1942atoms belong to molecules in neighboring unit cells; we’ll deal with them
1943later.</p>
1944
1945<p class=MsoNormal>These are now ready to turn into atoms. Do <b
1946style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1947mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
1948peaks/Move peaks</span></b>. The drawing will show white balls for each of the
1949selected positions and the <b style='mso-bidi-font-weight:normal'><span
1950style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1951mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 23 new H
1952atoms. </p>
1953
1954<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1955 id="Picture_x0020_56" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:375.75pt;
1956 height:326.25pt;visibility:visible;mso-wrap-style:square'>
1957 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image076.png" o:title=""/>
1958</v:shape><![endif]--><![if !vml]><img width=501 height=435
1959src="Charge%20Flipping%20-%20sucrose_files/image077.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
1960
1961<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1962 id="Picture_x0020_57" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:417.75pt;
1963 height:332.25pt;visibility:visible;mso-wrap-style:square'>
1964 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image078.png" o:title=""/>
1965</v:shape><![endif]--><![if !vml]><img width=557 height=443
1966src="Charge%20Flipping%20-%20sucrose_files/image079.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
1967
1968<p class=MsoNormal>The atom names indicate the peak magnitude to aid
1969identification (M100 for the largest in the <b style='mso-bidi-font-weight:
1970normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1971minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
1972may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
1973style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1974mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
1975them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
1976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1977mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
1978normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1979minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
1980and then selecting a position in the table with the <b style='mso-bidi-font-weight:
1981normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1982minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
1983Linux machines the <b style='mso-bidi-font-weight:normal'><span
1984style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1985mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
1986the operating system; use <b style='mso-bidi-font-weight:normal'><span
1987style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1988mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms.
1989After sorting by magnitude, my list is now </p>
1990
1991<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1992 id="Picture_x0020_58" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:468pt;
1993 height:372.75pt;visibility:visible;mso-wrap-style:square'>
1994 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image080.png" o:title=""/>
1995</v:shape><![endif]--><![if !vml]><img width=624 height=497
1996src="Charge%20Flipping%20-%20sucrose_files/image081.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
1997
1998<p class=MsoNormal>Notice that in this case the atom list is neatly sorted out
1999into two groups with a clear gap between M80 and M64. The higher ones are
2000likely to be the 11 O-atoms and the rest are the 12 C-atoms. There may be a bit
2001of ambiguity in the middle, but just assign the top 11 as O and the rest as C
2002and see what happens. You can do this by selecting a block of atoms, go to <b
2003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
2005Atoms/On selected atoms…/Modify atom parameters</span></b> and select <b
2006style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2007mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Type</span></b>
2008from the dialog box; a periodic table will appear. Select the desired element
2009and they will be changed in the list and drawing. <span style='mso-no-proof:
2010yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1045"
2011 type="#_x0000_t75" style='width:407.25pt;height:351pt;visibility:visible;
2012 mso-wrap-style:square'>
2013 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image082.png" o:title=""/>
2014</v:shape><![endif]--><![if !vml]><img width=543 height=468
2015src="Charge%20Flipping%20-%20sucrose_files/image083.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
2016
2017<p class=MsoNormal>The original charge flipping solution is still visible and
2018the atoms are now identified, I’ve changed the drawing to show balls and sticks
2019and labeled the atoms with their names, this is done in the <b
2020style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2021mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw atoms</span></b>
2022tab. Double click the appropriate column heading and make the selection from
2023the dialog box.<span style='mso-spacerun:yes'>  </span></p>
2024
2025<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2026 id="Picture_x0020_60" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:405pt;
2027 height:323.25pt;visibility:visible;mso-wrap-style:square'>
2028 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image084.png" o:title=""/>
2029</v:shape><![endif]--><![if !vml]><img width=540 height=431
2030src="Charge%20Flipping%20-%20sucrose_files/image085.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
2031
2032<p class=MsoNormal>Now one can safely remove the map peaks (do <b
2033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
2035peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2036style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2037mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
2038charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2039style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2040mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
2041normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2042minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
2043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2045tab). The atom positions I obtained in this charge flipping run have the sucrose
2046molecule fragmented over several neighboring molecules. We need assemble these
2047into a single molecule. Follow the steps:</p>
2048
2049<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2050mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2051"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2052</span></span></span><![endif]>In the Atoms tab of the Data window do <b
2053style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2054mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Atoms/Reload
2055draw <span class=GramE>atoms<span style='font-family:"Times New Roman",serif;
2056font-weight:normal'>.</span></span></span></b> This ensures the drawing is
2057up-to-date with the Atom list.</p>
2058
2059<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2060mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2061"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2062</span></span></span><![endif]>Select one atom in one of the fragments (perhaps
2063<span class=GramE>O(</span>1) in the drawing above as that is likely to be the
2064bridging O-atom between the two rings of sucrose. With the Atoms table showing
2065on the data window, use Shift-Left mouse button on the desired atom; it will turn
2066green indicating selection.</p>
2067
2068<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2069mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2070"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2071</span></span></span><![endif]>Then in the Atoms menu do <b style='mso-bidi-font-weight:
2072normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2073minor-latin;mso-hansi-theme-font:minor-latin'>Edit Atoms/Assemble molecule</span></b>;
2074a popup dialog offering choices of distances (&amp; angles – not used). Press <b
2075style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2076mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>.</p>
2077
2078<p class=MsoNormal style='margin-left:.5in'>The atoms will automatically be
2079reorganized into a single molecule and are ordered in the table according to
2080connectivity.</p>
2081
2082<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2083 id="Picture_x0020_61" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:360.75pt;
2084 height:312.75pt;visibility:visible;mso-wrap-style:square'>
2085 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image086.png" o:title=""/>
2086</v:shape><![endif]--><![if !vml]><img width=481 height=417
2087src="Charge%20Flipping%20-%20sucrose_files/image087.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
2088
2089<p class=MsoNormal>I’ve changed the style to balls &amp; sticks and added the
2090atom names as labels.</p>
2091
2092<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2093 id="Picture_x0020_62" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:430.5pt;
2094 height:342.75pt;visibility:visible;mso-wrap-style:square'>
2095 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image088.png" o:title=""/>
2096</v:shape><![endif]--><![if !vml]><img width=574 height=457
2097src="Charge%20Flipping%20-%20sucrose_files/image089.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
2098
2099<p class=MsoNormal>If it happens that the Assemble molecule routine leaves one
2100or two atoms out, rerun it adjusting <span class=GramE>the</span> Bond search
2101factor to a slightly larger value (e.g. 0.9 vs 0.85). That should pick up the
2102outliers.</p>
2103
2104<p class=MsoNormal>To rename the atoms, select all the atoms (double click in
2105the empty left upper square of the Atom table; the entries will turn blue or
2106grey. Then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2107"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2108minor-latin'>Edit Atoms/On selected atoms…/Modify atom parameters</span></b>.
2109Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2110mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Name</span></b>
2111from the popup window and press <b style='mso-bidi-font-weight:normal'><span
2112style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2113mso-hansi-theme-font:minor-latin'>OK</span></b>; you will be asked to confirm.
2114The atoms will be renamed. </p>
2115
2116<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2117 id="Picture_x0020_63" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:405pt;
2118 height:322.5pt;visibility:visible;mso-wrap-style:square'>
2119 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image090.png" o:title=""/>
2120</v:shape><![endif]--><![if !vml]><img width=540 height=430
2121src="Charge%20Flipping%20-%20sucrose_files/image091.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
2122
2123<p class=MsoNormal>You can also reorder the atoms to make the connectivity
2124conform to usual chemical naming <span class=GramE>rules</span>; use the Alt
2125key to pick &amp; place each atom to be moved just as we did with the Map peak
2126results above.</p>
2127
2128<p class=MsoNormal>Save the project file; the next step is to complete the
2129structure by finding H-atoms and then do the final Rietveld refinements.</p>
2130
2131<h2>Step 5: Complete the structure</h2>
2132
2133<p class=MsoNormal>To complete the structure you will need to perform a
2134preliminary Rietveld refinement. This will make the atom positions more
2135accurate and prepare a set of calculated structure factors needed to generate a
2136difference Fourier map good enough to maybe reveal the H atoms. There are a
2137number of steps needed to set all the controls from the previous Pawley
2138refinement to get a successful start for the Rietveld refinement.</p>
2139
2140<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2141mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2142"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2143</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2144style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2145mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
2146GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2148mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
2149start with these when the scale factor is unknown.</p>
2150
2151<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2152mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2153"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2154</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2155style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2156mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
2157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
2159scale factor</span></b> box. This is the scale factor for the data set. Uncheck
2160the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2161mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span
2162class=SpellE>displ</span></span></b>.</p>
2163
2164<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2165mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2166"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2167</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2169mso-hansi-theme-font:minor-latin'>Phases/sucrose General</span></b> tab and
2170uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
2172cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
2173style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2174mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
2175latter is most important; if you forget you will just get another Pawley
2176refinement!</p>
2177
2178<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2179style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2180mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2181GSAS-II data tree menu; only scale and background are refined. I got <span
2182class=SpellE>Rwp</span> ~25%. The plot shows clear intensity differences; the
2183atom positions obviously need refinement.</p>
2184
2185<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2186 id="Picture_x0020_64" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:440.25pt;
2187 height:377.25pt;visibility:visible;mso-wrap-style:square'>
2188 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image092.png" o:title=""/>
2189</v:shape><![endif]--><![if !vml]><img width=587 height=503
2190src="Charge%20Flipping%20-%20sucrose_files/image093.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
2191
2192<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
2193obvious.</p>
2194
2195<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
2196style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2197mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> and select the <b
2198style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2200tab. Note the warning at the bottom of the window; the origin in space group P2<sub>1</sub>
2201has an arbitrary location along the y-axis. Then double click the <b
2202style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2203mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
2204column heading, a dialog box will appear, select the <b style='mso-bidi-font-weight:
2205normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2206minor-latin;mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and
2207press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2208mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
2209The atoms table will show the refinement controls</p>
2210
2211<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2212 id="Picture_x0020_65" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
2213 height:213.75pt;visibility:visible;mso-wrap-style:square'>
2214 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image094.png" o:title=""/>
2215</v:shape><![endif]--><![if !vml]><img width=624 height=285
2216src="Charge%20Flipping%20-%20sucrose_files/image095.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
2217
2218<p class=MsoNormal>To deal with the warning we need to set a “Hold” on one atom
2219y-coordinate. Select <b style='mso-bidi-font-weight:normal'><span
2220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2221mso-hansi-theme-font:minor-latin'>Constraints</span></b> in the main GSAS-II
2222data tree; the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2223"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2224minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> tab is the one we
2225want here.</p>
2226
2227<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2228 id="Picture_x0020_66" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
2229 height:213.75pt;visibility:visible;mso-wrap-style:square'>
2230 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image096.png" o:title=""/>
2231</v:shape><![endif]--><![if !vml]><img width=624 height=285
2232src="Charge%20Flipping%20-%20sucrose_files/image097.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
2233
2234<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
2235style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2236mso-hansi-theme-font:minor-latin'>Edit Constr<span class=GramE>./</span>Add
2237hold</span></b> and select ‘<b style='mso-bidi-font-weight:normal'><span
2238style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2239mso-hansi-theme-font:minor-latin'>0::dAy:0 for O(1)</span></b>’ from the dialog
2240box. Notice the use of a filter to shorten the list. This will fix the shift
2241along y for the <span class=GramE>O(</span>1) atom.</p>
2242
2243<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2244 id="Picture_x0020_67" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
2245 height:248.25pt;visibility:visible;mso-wrap-style:square'>
2246 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image098.png" o:title=""/>
2247</v:shape><![endif]--><![if !vml]><img width=624 height=331
2248src="Charge%20Flipping%20-%20sucrose_files/image098.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
2249
2250<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2251style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2252mso-hansi-theme-font:minor-latin'>OK</span></b>; the Constraints window will
2253show the hold</p>
2254
2255<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2256 id="Picture_x0020_68" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
2257 height:213.75pt;visibility:visible;mso-wrap-style:square'>
2258 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image099.png" o:title=""/>
2259</v:shape><![endif]--><![if !vml]><img width=624 height=285
2260src="Charge%20Flipping%20-%20sucrose_files/image100.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
2261
2262<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2263style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2264mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
2265class=SpellE>Rwp</span> is now ~10.3%. You can now safely refine lattice
2266parameters (in the <b style='mso-bidi-font-weight:normal'><span
2267style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2268mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
2269style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2270mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b>),
2271the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2272mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
2273parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
2274style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2275mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2276normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2277minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
2278style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2279mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
2280<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2281mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2282&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2283mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
2284and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2285mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span
2286class=SpellE>displ</span></span></b>. You can also include refinement of atom
2287thermal motion (<span class=SpellE>U<sub>iso</sub></span>) parameters. My
2288refinement improved slightly to Rwp~10.0%. Next we should add the hydrogen
2289atoms that are on carbon as these can be located from the molecular geometry.
2290To do this do the following:</p>
2291
2292<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2293
2294<p class=MsoNormal>Go to the Atoms tab and select the <b style='mso-bidi-font-weight:
2295normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2296minor-latin;mso-hansi-theme-font:minor-latin'>Type</span></b> column; a popup
2297will appear. Select just the <b style='mso-bidi-font-weight:normal'><span
2298style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2299mso-hansi-theme-font:minor-latin'>C</span></b> atoms; these will be highlighted
2300in grey in the Atom table.</p>
2301
2302<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2303style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2304mso-hansi-theme-font:minor-latin'>Edit Atoms/On selected atoms…/<span
2305class=SpellE>Calc</span> H atoms</span></b> from the menu; a Distance Angle
2306Controls popup will appear. You can change radii and Bond search factor if
2307needed (rarely). Press <b style='mso-bidi-font-weight:normal'><span
2308style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2309mso-hansi-theme-font:minor-latin'>Ok</span></b>. A new popup window will
2310appear.<br>
2311<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50"
2312 o:spid="_x0000_i1035" type="#_x0000_t75" style='width:300pt;height:363.75pt;
2313 visibility:visible;mso-wrap-style:square'>
2314 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image035.png" o:title=""/>
2315</v:shape><![endif]--><![if !vml]><img width=400 height=485
2316src="Charge%20Flipping%20-%20sucrose_files/image035.png" v:shapes="Picture_x0020_50"><![endif]></span><br>
2317This offers the choice of how many H-atoms to be added for each atom in the
2318table; the maximum is chosen for each atom. If the bonds are sufficiently short
2319this may be fewer reflecting the possibility of sp<sup>2</sup> or <span
2320class=SpellE>sp</span> bonding on the atom. You can override the choices made
2321by default. You also can deselect some of the other attached atoms so they will
2322not be used in the geometry calculations for H-atom placement (e.g. a metal
2323atom in certain organometallics). When you are satisfied with the choices
2324(actually no changes are needed in this case), press <b style='mso-bidi-font-weight:
2325normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2326minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>. The structure will
2327be redrawn with H-atoms shown as van der Waals spheres; they are inserted in
2328the Atom list immediately after the C-atom they are bound to and they are named
2329accordingly. </p>
2330
2331<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2332 id="Picture_x0020_69" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:400.5pt;
2333 height:346.5pt;visibility:visible;mso-wrap-style:square'>
2334 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image101.png" o:title=""/>
2335</v:shape><![endif]--><![if !vml]><img width=534 height=462
2336src="Charge%20Flipping%20-%20sucrose_files/image102.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
2337
2338<p class=MsoNormal>These hydrogen atoms will better describe the scattering
2339density in the vicinity of the carbon atoms; their positions need to be refined
2340to find their better locations. Do <b style='mso-bidi-font-weight:normal'><span
2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2342mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (the refinement
2343flags are already set for this – NB: don’t be tempted to refine the H-atom
2344positions as they are likely to move erratically). My result was Rwp~9.2% and
2345the drawing is updated with the new atom positions (as van der Waals spheres).</p>
2346
2347<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2348 id="Picture_x0020_70" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:369.75pt;
2349 height:319.5pt;visibility:visible;mso-wrap-style:square'>
2350 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image103.png" o:title=""/>
2351</v:shape><![endif]--><![if !vml]><img width=493 height=426
2352src="Charge%20Flipping%20-%20sucrose_files/image104.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
2353
2354<p class=MsoNormal>Because the C-atoms have probably moved; the H-atoms (which
2355were fixed) are now no longer in their optimal locations. From the menu, do <span
2356class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2357"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2358minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
2359style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2360mso-hansi-theme-font:minor-latin'> Atoms/ <span class=SpellE>pdate</span> H
2361atoms</span></b>. This will shift their positions slightly. Repeat <b
2362style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
2364and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2365mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Update
2366H atoms</span></b>; you should see no shift this time. (<span class=SpellE>Rwp</span>
2367may be slightly higher; I got ~9.3%).</p>
2368
2369<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2370
2371<p class=MsoNormal>Now we have to find the hydrogens that are on oxygen; these
2372cannot be geometrically located except that they are somewhere on a circle at
2373the bonding distance from the O-atom. We need a difference Fourier map. Go to
2374the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2375mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose
2376General</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
2377style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2378mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> are midway
2379down the window.</p>
2380
2381<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2382mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2383"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2384</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
2385normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2386minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b
2387style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2388mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b>
2389for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2390mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
2391
2392<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2393mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2394"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2395</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
2396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2397mso-hansi-theme-font:minor-latin'>PWDR 11bmb_8716.fxye Bank 1</span></b> for
2398the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2399mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
2400set from</span></b> item (the only choice). The Fourier calculation will use
2401the structure factors shown in the Reflection list item for this PWDR data set.</p>
2402
2403<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2404mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2405"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2406</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2407style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2408mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
2409style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2410mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2411tab window. The map will be computed via fast Fourier techniques and is very
2412fast. A few lines summarizing the map is printed on the console, the structure
2413plot may show a single green dot somewhere (it could be hidden beneath an
2414atom!), this is the highest point in the map.</p>
2415
2416<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2417mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2418"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2419</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2420style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2421mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
2422style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
2424level</span></b> slider until something appears on the map. You can also reduce
2425the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2426mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map radius</span></b>
2427and shift the View Point (use right mouse button) to help clarify the view.
2428Note that the map continues to show the density around the View Point even if
2429it is outside the unit cell box.</p>
2430
2431<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2432 id="Picture_x0020_31" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:362.25pt;
2433 height:308.25pt;visibility:visible;mso-wrap-style:square'>
2434 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image040.png" o:title=""
2435  croptop="10982f" cropbottom="17558f" cropleft="37484f" cropright="13065f"/>
2436</v:shape><![endif]--><![if !vml]><img width=483 height=411
2437src="Charge%20Flipping%20-%20sucrose_files/image105.jpg" v:shapes="Picture_x0020_31"><![endif]></span></p>
2438
2439<p class=MsoNormal>What is drawn here are green (&amp; red for negative) dots
2440whose size are proportional to the electron density. There are peaks that might
2441be H-atom positions as well as features that suggest O-atoms out of position.
2442Recall that the refinement was just done without any H-atoms on the oxygen
2443atoms; it will make the best fit compensating for the missing H-atoms by
2444displacing the O atoms in the direction of the missing H-atoms. To add the OH
2445atoms do the following:</p>
2446
2447<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2448mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2449"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2450</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2451style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2452mso-hansi-theme-font:minor-latin'>Phases/sucrose Atoms</span></b> tab.</p>
2453
2454<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2455mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2456"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2457</span></span></span><![endif]>Select all O-atoms in the table (double click
2458the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2459mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Type</span></b>
2460column heading &amp; select <b style='mso-bidi-font-weight:normal'><span
2461style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2462mso-hansi-theme-font:minor-latin'>O</span></b> atoms from the popup); all will
2463turn grey.</p>
2464
2465<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2466mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2467"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2468</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2469style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2470mso-hansi-theme-font:minor-latin'>Edit Atoms/On selected atoms…/<span
2471class=SpellE>Calc</span> H atoms</span></b> from the menu; a Distance Angle
2472Controls popup will appear. You can change radii and Bond search factor if
2473needed (rarely). Press <b style='mso-bidi-font-weight:normal'><span
2474style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2475mso-hansi-theme-font:minor-latin'>Ok</span></b>. A new popup window will appear</p>
2476
2477<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2478 id="Picture_x0020_32" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:300pt;
2479 height:363.75pt;visibility:visible;mso-wrap-style:square'>
2480 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image042.png" o:title=""/>
2481</v:shape><![endif]--><![if !vml]><img width=400 height=485
2482src="Charge%20Flipping%20-%20sucrose_files/image042.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2483
2484<p class=MsoNormal style='margin-left:.5in'>This offers the choice of how many
2485H-atoms to be added for each O-atom in the table; one is chosen in this case
2486for each atom. Press <b style='mso-bidi-font-weight:normal'><span
2487style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2488mso-hansi-theme-font:minor-latin'>Ok</span></b>. The structure will be redrawn
2489showing the added H-atoms.</p>
2490
2491<p class=MsoNormal style='margin-left:.5in'><o:p>&nbsp;</o:p></p>
2492
2493<p class=MsoNormal style='margin-left:.5in'>These OH hydrogens are found by finding
2494the highest point in the delta-F map for all possible orientations of this bond
2495at a fixed angle (109.5°). The new hydrogen atoms are inserted in the Atom list
2496immediately after the O-atom they are bound to and they are named accordingly</p>
2497
2498<p class=MsoNormal>Do the set of <b style='mso-bidi-font-weight:normal'><span
2499style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2500mso-hansi-theme-font:minor-latin'>Calculate/Refine, Edit Atoms/Update H atoms</span></b>
2501at least twice to finish this stage in the structure analysis; end with a <b
2502style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2503mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2504My <span class=SpellE>Rwp</span> was ~8.14% with all the H-atoms included (but
2505not refined). The fit looks pretty good</p>
2506
2507<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2508 id="Picture_x0020_71" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:407.25pt;
2509 height:348.75pt;visibility:visible;mso-wrap-style:square'>
2510 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image106.png" o:title=""/>
2511</v:shape><![endif]--><![if !vml]><img width=543 height=465
2512src="Charge%20Flipping%20-%20sucrose_files/image107.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2513
2514<h2>Step 6: Final refinement</h2>
2515
2516<p class=MsoNormal>Looking at the fit, there may be room for improvement. First
2517we need to change the profile model to include crystallite size and <span
2518class=SpellE>mustrain</span> broadening. Go to <b style='mso-bidi-font-weight:
2519normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2520minor-latin;mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>,
2521set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2522mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2523and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2524mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>
2525to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>zero</span></b>
2527and uncheck the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2528"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2529minor-latin'>Refine</span></b> flags for them.</p>
2530
2531<p class=MsoNormal>Next go to <b style='mso-bidi-font-weight:normal'><span
2532style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2533mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> and look at the <b
2534style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
2536tab. Check the boxes for both <span class=SpellE><b style='mso-bidi-font-weight:
2537normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2538minor-latin;mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b
2539style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2540mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span
2541class=GramE>size</span></span></b> and <span class=SpellE><b style='mso-bidi-font-weight:
2542normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2543minor-latin;mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>.</p>
2544
2545<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2546 id="Picture_x0020_72" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2547 height:279.75pt;visibility:visible;mso-wrap-style:square'>
2548 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image108.png" o:title=""/>
2549</v:shape><![endif]--><![if !vml]><img width=624 height=373
2550src="Charge%20Flipping%20-%20sucrose_files/image109.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2551
2552<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
2553style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2554mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the <span
2555class=SpellE>Rwp</span> will start out high but should converge to where it was
2556before this change. I got 8.09% and the <b style='mso-bidi-font-weight:normal'><span
2557style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2558mso-hansi-theme-font:minor-latin'>Data tab</span></b> looked like</p>
2559
2560<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2561 id="Picture_x0020_73" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
2562 height:279.75pt;visibility:visible;mso-wrap-style:square'>
2563 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image110.png" o:title=""/>
2564</v:shape><![endif]--><![if !vml]><img width=624 height=373
2565src="Charge%20Flipping%20-%20sucrose_files/image111.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
2566
2567<p class=MsoNormal>Next select <b style='mso-bidi-font-weight:normal'><span
2568style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2569mso-hansi-theme-font:minor-latin'>Generalized</span></b> for the <span
2570class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2571"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2572minor-latin'>Mustrain</span></b></span><b style='mso-bidi-font-weight:normal'><span
2573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2574mso-hansi-theme-font:minor-latin'> model</span></b>; this is the Stephens
2575phenomenological model for <span class=SpellE>microstrain</span> which has 9
2576terms for monoclinic structures. Check all the boxes for it and press <b
2577style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2578mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reset</span></b>.
2579This will convert the isotropic strain value to the equivalent generalized
2580values.</p>
2581
2582<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2583 id="Picture_x0020_74" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2584 height:305.25pt;visibility:visible;mso-wrap-style:square'>
2585 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image112.png" o:title=""/>
2586</v:shape><![endif]--><![if !vml]><img width=624 height=407
2587src="Charge%20Flipping%20-%20sucrose_files/image113.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
2588
2589<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
2590style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2591mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the <span
2592class=SpellE>Rwp</span> will start out high but should converge lower than
2593where it was before this change. I got 7.65% and the <b style='mso-bidi-font-weight:
2594normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2595minor-latin;mso-hansi-theme-font:minor-latin'>Data tab</span></b> looked like.
2596If you check the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2597style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2598mso-hansi-theme-font:minor-latin'>Mustrain</span></b></span> button in the <b
2599style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2600mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Select plot
2601type</span></b> box, you will see the interesting <span class=SpellE>mustrain</span>
2602surface plot for ground sucrose.</p>
2603
2604<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2605 id="Picture_x0020_75" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2606 height:305.25pt;visibility:visible;mso-wrap-style:square'>
2607 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image114.png" o:title=""/>
2608</v:shape><![endif]--><![if !vml]><img width=624 height=407
2609src="Charge%20Flipping%20-%20sucrose_files/image115.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
2610
2611<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2612 id="Picture_x0020_76" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:357pt;
2613 height:378.75pt;visibility:visible;mso-wrap-style:square'>
2614 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image116.png" o:title=""/>
2615</v:shape><![endif]--><![if !vml]><img width=476 height=505
2616src="Charge%20Flipping%20-%20sucrose_files/image117.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2617
2618<p class=MsoNormal>This completes the exercise.</p>
2619
2620</div>
2621
2622</body>
2623
2624</html>
Note: See TracBrowser for help on using the repository browser.