Changeset 2387 for Tutorials


Ignore:
Timestamp:
Jul 28, 2016 2:17:29 PM (5 years ago)
Author:
vondreele
Message:
 
File:
1 edited

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  • Tutorials/CWCombined/Combined refinement.htm

    r1738 r2387  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>10</o:Revision>
    26   <o:TotalTime>1573</o:TotalTime>
     25  <o:Revision>11</o:Revision>
     26  <o:TotalTime>1574</o:TotalTime>
    2727  <o:Created>2012-05-10T13:32:00Z</o:Created>
    28   <o:LastSaved>2015-03-18T16:55:00Z</o:LastSaved>
     28  <o:LastSaved>2016-07-28T18:39:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>2472</o:Words>
    31   <o:Characters>14091</o:Characters>
     30  <o:Words>2471</o:Words>
     31  <o:Characters>14087</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>117</o:Lines>
    3434  <o:Paragraphs>33</o:Paragraphs>
    35   <o:CharactersWithSpaces>16530</o:CharactersWithSpaces>
    36   <o:Version>15.00</o:Version>
     35  <o:CharactersWithSpaces>16525</o:CharactersWithSpaces>
     36  <o:Version>16.00</o:Version>
    3737 </o:DocumentProperties>
    3838 <o:OfficeDocumentSettings>
     
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    660660        panose-1:2 4 5 3 5 4 6 3 2 4;
    661         mso-font-charset:0;
     661        mso-font-charset:1;
    662662        mso-generic-font-family:roman;
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    665665@font-face
    666666        {font-family:Calibri;
     
    10361036        mso-hansi-font-family:"Courier New";
    10371037        mso-bidi-font-family:"Courier New";}
     1038p.msonormal0, li.msonormal0, div.msonormal0
     1039        {mso-style-name:msonormal;
     1040        mso-style-noshow:yes;
     1041        mso-style-priority:99;
     1042        mso-style-unhide:no;
     1043        mso-margin-top-alt:auto;
     1044        margin-right:0in;
     1045        mso-margin-bottom-alt:auto;
     1046        margin-left:0in;
     1047        mso-pagination:widow-orphan;
     1048        font-size:12.0pt;
     1049        font-family:"Times New Roman",serif;
     1050        mso-fareast-font-family:"Times New Roman";
     1051        mso-fareast-theme-font:minor-fareast;}
    10381052span.DocumentMapChar
    10391053        {mso-style-name:"Document Map Char";
     
    15431557<p class=MsoNormal>In this training exercise you will refine the structure of
    15441558lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
    1545 and neutron data. The problem here is that the two experiments were done at
    1546 different temperatures (X-ray at room temperature &amp; neutron at low
    1547 temperature) so the patterns don’t correspond to the same lattice parameters.
    1548 The structure is orthorhombic with five different atomic sites. The exercise
    1549 will finish with the generation of the two Fourier maps and you can then see
    1550 the effects the different neutron scattering lengths and x-ray scattering
    1551 factors have on the maps. The neutron data was taken on the D1a powder
    1552 diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
    1553 the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
    1554 with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
     1559and neutron data. The problem here is that the two experiments were done at different
     1560temperatures (X-ray at room temperature &amp; neutron at low temperature) so
     1561the patterns don’t correspond to the same lattice parameters. The structure is
     1562orthorhombic with five different atomic sites. The exercise will finish with
     1563the generation of the two Fourier maps and you can then see the effects the
     1564different neutron scattering lengths and x-ray scattering factors have on the
     1565maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
     1566Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
     1567taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
     1568style='font-family:Symbol'>a</span> radiation.</p>
    15551569
    15561570<p class=MsoNormal>We recommend that you do the two exercises <strong><span
     
    15851599Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    15861600in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    1587 style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1601style='mso-spacerun:yes'>  </span>Change the file directory to <span
     1602class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1603"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1604minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
    15881605style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15891606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1590 Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWCombined</span></span></b><span
     1607Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    15911608style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15921609mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    15931610minor-latin'> to find the file; you will need to change the file type to <b
    1594 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
    1595 file.</span></p>
     1611style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
     1612to find the desired file.</span></p>
    15961613
    15971614<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    16071624mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16081625Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1609 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1626Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    16101627style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16111628mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1612 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1613 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1614 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1615 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1616 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1617 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1618 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
    1619 proceed.</p>
     1629minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1630normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1631minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1632mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    16201633
    16211634<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    16551668mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16561669Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1657 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1670Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    16581671style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16591672mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1660 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1661 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1662 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1663 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1664 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1665 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1666 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
    1667 proceed.</p>
     1673minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1674normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1675minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1676mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    16681677
    16691678<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    20192028src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20202029
    2021 <p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the neutron
    2022 pattern.</p>
     2030<p class=MsoNormal>but are shifted to lower q in the neutron pattern.</p>
    20232031
    20242032<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21122120style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21132121mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2114 Calibri;mso-bidi-theme-font:minor-latin'>. <span class=GramE>size(</span></span></b><b
    2115 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol;mso-bidi-font-family:
    2116 Calibri;mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
     2122Calibri;mso-bidi-theme-font:minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:
     2123normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
     2124mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
    21172125normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21182126minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     
    21322140<p class=MsoNormal>The peak intensity differences in the neutron case are more
    21332141apparent than in the x-ray case because all atoms contribute about equally to
    2134 the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates the
    2135 x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
     2142the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
     2143the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
    21362144diffractometer is almost never properly located tangent to the focusing circle.
    21372145So we’ll refine these things next.</p>
     
    22392247normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    22402248minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2241 mso-bidi-theme-font:minor-latin'>Pan</span></b> <span class=GramE>button</span>
    2242 and repositioned the reflection tick marks; they can be dragged anywhere with
    2243 the mouse. The neutron pattern looks like</p>
     2249mso-bidi-theme-font:minor-latin'>Pan</span></b> button and repositioned the
     2250reflection tick marks; they can be dragged anywhere with the mouse. The neutron
     2251pattern looks like</p>
    22442252
    22452253<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22702278font-family:"Courier New";font-weight:normal'><span
    22712279style='mso-spacerun:yes'> </span>Refinement time =<span
    2272 style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>   
    2273 </span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
    2274 
    2275 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2276 font-family:"Courier New";font-weight:normal'><span
    2277 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
    2278 =<span style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
     2280style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>  
     2281</span><span style='mso-spacerun:yes'> </span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
     2282
     2283<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2284font-family:"Courier New";font-weight:normal'><span
     2285style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
     2286style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
    22792287style='mso-spacerun:yes'>      </span>47803.1, reduced chi**2 =<span
    22802288style='mso-spacerun:yes'>   </span>5.63<o:p></o:p></span></h2>
     
    23072315
    23082316<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2309 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2310 </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2317font-family:"Courier New";font-weight:normal'><span
     2318style='mso-spacerun:yes'> </span><span
     2319style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>   
    23112320</span>0.013905146<span style='mso-spacerun:yes'>    </span>0.034308990<span
    23122321style='mso-spacerun:yes'>    </span>0.020642804<span
     
    23332342style='mso-spacerun:yes'>           </span>a<span
    23342343style='mso-spacerun:yes'>           </span>b<span
    2335 style='mso-spacerun:yes'>           </span>c<span
    2336 style='mso-spacerun:yes'>       </span>alpha<span
    2337 style='mso-spacerun:yes'>        </span>beta<span
     2344style='mso-spacerun:yes'>        </span><span
     2345style='mso-spacerun:yes'>   </span>c<span style='mso-spacerun:yes'>      
     2346</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
    23382347style='mso-spacerun:yes'>       </span>gamma<span
    23392348style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
     
    23412350<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23422351font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2343 </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
    2344 </span>8.480320<span style='mso-spacerun:yes'>    </span>5.398785<span
    2345 style='mso-spacerun:yes'>    </span>6.960103<span style='mso-spacerun:yes'>    
    2346 </span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
     2352</span>values:<span style='mso-spacerun:yes'>    </span>8.480320<span
     2353style='mso-spacerun:yes'>    </span>5.398785<span style='mso-spacerun:yes'>   
     2354</span>6.960103<span style='mso-spacerun:yes'>     </span>90.0000<span
    23472355style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
    2348 </span>318.657<o:p></o:p></span></h2>
     2356</span>90.0000<span style='mso-spacerun:yes'>     </span>318.657<o:p></o:p></span></h2>
    23492357
    23502358<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    23662374<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23672375font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2368 </span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
    2369 </span>x<span style='mso-spacerun:yes'>         </span>y<span
     2376</span>name<span style='mso-spacerun:yes'>      </span>x<span
     2377style='mso-spacerun:yes'>         </span>y<span
    23702378style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
    23712379</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
     
    23862394<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23872395font-family:"Courier New";font-weight:normal'><span
    2388 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2389 style='mso-spacerun:yes'>   </span>0.18751<span style='mso-spacerun:yes'>  
    2390 </span>0.25000<span style='mso-spacerun:yes'>   </span>0.16722<span
    2391 style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
    2392 
    2393 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2394 font-family:"Courier New";font-weight:normal'><span
    2395 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2396 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2396style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
     2397</span><span style='mso-spacerun:yes'> </span>0.18751<span
     2398style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2399</span>0.16722<span style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
     2400
     2401<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2402font-family:"Courier New";font-weight:normal'><span
     2403style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2404style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    23972405</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00011<span
    23982406style='mso-spacerun:yes'>         </span>0.00022<o:p></o:p></span></h2>
     
    24052413<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24062414font-family:"Courier New";font-weight:normal'><span
    2407 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2408 style='mso-spacerun:yes'>   </span>0.06462<span style='mso-spacerun:yes'>  
    2409 </span>0.25000<span style='mso-spacerun:yes'>   </span>0.68334<span
    2410 style='mso-spacerun:yes'>   </span>1.000 0.00773<o:p></o:p></span></h2>
    2411 
    2412 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2413 font-family:"Courier New";font-weight:normal'><span
    2414 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2415 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2415style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2416</span>0.06462<span style='mso-spacerun:yes'>   </span>0.25000<span
     2417style='mso-spacerun:yes'>   </span>0.68334<span style='mso-spacerun:yes'>  
     2418</span>1.000 0.00773<o:p></o:p></span></h2>
     2419
     2420<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2421font-family:"Courier New";font-weight:normal'><span
     2422style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2423style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    24162424</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00039<span
    24172425style='mso-spacerun:yes'>         </span>0.00057<o:p></o:p></span></h2>
     
    24242432<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24252433font-family:"Courier New";font-weight:normal'><span
    2426 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2427 style='mso-spacerun:yes'>  </span>-0.09299<span style='mso-spacerun:yes'>  
    2428 </span>0.25000<span style='mso-spacerun:yes'>   </span>0.59540<span
    2429 style='mso-spacerun:yes'>   </span>1.000 0.02549<o:p></o:p></span></h2>
    2430 
    2431 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2432 font-family:"Courier New";font-weight:normal'><span
    2433 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2434 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2434style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
     2435</span>-0.09299<span style='mso-spacerun:yes'>   </span>0.25000<span
     2436style='mso-spacerun:yes'>   </span>0.59540<span style='mso-spacerun:yes'>  
     2437</span>1.000 0.02549<o:p></o:p></span></h2>
     2438
     2439<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2440font-family:"Courier New";font-weight:normal'><span
     2441style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2442style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    24352443</span>0.00022<span style='mso-spacerun:yes'>             </span>0.00024<span
    24362444style='mso-spacerun:yes'>         </span>0.00050<o:p></o:p></span></h2>
     
    24432451<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24442452font-family:"Courier New";font-weight:normal'><span
    2445 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2446 style='mso-spacerun:yes'>   </span>0.19438<span style='mso-spacerun:yes'>  
    2447 </span>0.25000<span style='mso-spacerun:yes'>   </span>0.54265<span
    2448 style='mso-spacerun:yes'>   </span>1.000 0.01787<o:p></o:p></span></h2>
    2449 
    2450 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2451 font-family:"Courier New";font-weight:normal'><span
    2452 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2453 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2453style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2454</span>0.19438<span style='mso-spacerun:yes'>   </span>0.25000<span
     2455style='mso-spacerun:yes'>   </span>0.54265<span style='mso-spacerun:yes'>  
     2456</span>1.000 0.01787<o:p></o:p></span></h2>
     2457
     2458<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2459font-family:"Courier New";font-weight:normal'><span
     2460style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2461style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    24542462</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00027<span
    24552463style='mso-spacerun:yes'>         </span>0.00045<o:p></o:p></span></h2>
     
    24622470<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24632471font-family:"Courier New";font-weight:normal'><span
    2464 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2465 style='mso-spacerun:yes'>   </span>0.08089<span style='mso-spacerun:yes'>  
    2466 </span>0.02686<span style='mso-spacerun:yes'>   </span>0.80924<span
    2467 style='mso-spacerun:yes'>   </span>1.000 0.01766<o:p></o:p></span></h2>
    2468 
    2469 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2470 font-family:"Courier New";font-weight:normal'><span
    2471 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2472 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2472style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2473</span>0.08089<span style='mso-spacerun:yes'>   </span>0.02686<span
     2474style='mso-spacerun:yes'>   </span>0.80924<span style='mso-spacerun:yes'>  
     2475</span>1.000 0.01766<o:p></o:p></span></h2>
     2476
     2477<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2478font-family:"Courier New";font-weight:normal'><span
     2479style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2480style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    24732481</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00019<span
    24742482style='mso-spacerun:yes'>   </span>0.00017<span
     
    24802488<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24812489font-family:"Courier New";font-weight:normal'><span
    2482 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
    2483 class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
     2490style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
     2491</span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
    24842492histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></h2>
    24852493
     
    25192527<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    25202528font-family:"Courier New";font-weight:normal'><span
    2521 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2522 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2523 </span>4.895e-07<span style='mso-spacerun:yes'>   </span>1.236e-06<span
     2529style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2530style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
     2531</span>4.895e-07 <span style='mso-spacerun:yes'>  </span>1.236e-06<span
    25242532style='mso-spacerun:yes'>   </span>7.712e-07<o:p></o:p></span></h2>
    25252533
     
    25292537<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    25302538font-family:"Courier New";font-weight:normal'><span
    2531 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
    2532 class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
     2539style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
     2540</span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
    25332541histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></h2>
    25342542
     
    25382546<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    25392547font-family:"Courier New";font-weight:normal'><span
    2540 style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on
    2541 384 reflections<o:p></o:p></span></h2>
     2548style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on 384
     2549reflections<o:p></o:p></span></h2>
    25422550
    25432551<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    25522560style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
    25532561</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.24383,
    2554 sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE><span
    2555 class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2562sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE>coeff</span>.:<span
    25562563style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    25572564
     
    25632570style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
    25642571isotropic equatorial:<span style='mso-spacerun:yes'>      </span>1753.9,
    2565 sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE><span
    2566 class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2572sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE>coeff</span>.:<span
    25672573style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    25682574
     
    26162622<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    26172623font-family:"Courier New";font-weight:normal'><span
    2618 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2619 style='mso-spacerun:yes'>     </span>9063.9562<span
     2624style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>    
     2625</span>9063.9562<span style='mso-spacerun:yes'>        </span>0.0000<span
    26202626style='mso-spacerun:yes'>        </span>0.0000<span
    2621 style='mso-spacerun:yes'>        </span>0.0000<span
    2622 style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
    2623 
    2624 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2625 font-family:"Courier New";font-weight:normal'><span
    2626 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2627 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
    2628 </span>31.4611<span style='mso-spacerun:yes'>             </span><span
    2629 style='mso-spacerun:yes'>                             </span><o:p></o:p></span></h2>
     2627style='mso-spacerun:yes'>    </span><span
     2628style='mso-spacerun:yes'>    </span>0.0000<o:p></o:p></span></h2>
     2629
     2630<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2631font-family:"Courier New";font-weight:normal'><span
     2632style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2633style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>      
     2634</span>31.4611<span
     2635style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
    26302636
    26312637<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    26572663<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    26582664font-family:"Courier New";font-weight:normal'><span
    2659 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2660 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
    2661 </span><span
    2662 style='mso-spacerun:yes'>                                 </span>5.698494<span
    2663 style='mso-spacerun:yes'>   </span>13.206780<span style='mso-spacerun:yes'>   
    2664 </span>6.946070<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
     2665style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2666style='mso-spacerun:yes'>  </span>:</span><span
     2667style='mso-spacerun:yes'>                                       
     2668</span>5.698494<span style='mso-spacerun:yes'>   </span>13.206780<span
     2669style='mso-spacerun:yes'>    </span>6.946070<span
     2670style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
    26652671
    26662672<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    26852691<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    26862692font-family:"Courier New";font-weight:normal'><span
    2687 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2688 style='mso-spacerun:yes'>   </span>:<span
     2693style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2694style='mso-spacerun:yes'>  </span>:</span><span
    26892695style='mso-spacerun:yes'>                </span>0.001048<o:p></o:p></span></h2>
    26902696
     
    27052711<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    27062712font-family:"Courier New";font-weight:normal'><span
    2707 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2708 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
     2713style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2714style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
    27092715</span>0.4873<span style='mso-spacerun:yes'>    </span>0.7957<span
    27102716style='mso-spacerun:yes'>     </span>1.272<o:p></o:p></span></h2>
     
    27652771<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    27662772font-family:"Courier New";font-weight:normal'><span
    2767 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2768 style='mso-spacerun:yes'>       </span>10.1375<span
    2769 style='mso-spacerun:yes'>       </span>74.6109<span
     2773style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
     2774</span>10.1375<span style='mso-spacerun:yes'>       </span>74.6109<span
    27702775style='mso-spacerun:yes'>        </span>0.0000<span
    27712776style='mso-spacerun:yes'>        </span>0.0000<span
     
    27742779<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    27752780font-family:"Courier New";font-weight:normal'><span
    2776 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2777 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    2778 </span>0.0318<span style='mso-spacerun:yes'>        </span>0.6693<span
    2779 style='mso-spacerun:yes'>   </span><span
    2780 style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></h2>
     2781style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2782style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
     2783</span><span style='mso-spacerun:yes'>    </span>0.0318<span
     2784style='mso-spacerun:yes'>        </span>0.6693<span
     2785style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
    27812786
    27822787<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    28032808<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    28042809font-family:"Courier New";font-weight:normal'><span
    2805 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2806 style='mso-spacerun:yes'>   </span>:<span
    2807 style='mso-spacerun:yes'>                                       
    2808 </span>0.813447<o:p></o:p></span></h2>
     2810style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2811style='mso-spacerun:yes'>  </span>:</span><span
     2812style='mso-spacerun:yes'>                                        </span>0.813447<o:p></o:p></span></h2>
    28092813
    28102814<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    28342838<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    28352839font-family:"Courier New";font-weight:normal'><span
    2836 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2837 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
     2840style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2841style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
    28382842</span>1.520339<span style='mso-spacerun:yes'>    </span>0.579480<span
    28392843style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></h2>
     
    28492853<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    28502854font-family:"Courier New";font-weight:normal'><span
    2851 style='mso-spacerun:yes'> </span><span class=GramE>value :</span> <span
    2852 style='mso-spacerun:yes'>     </span>118.1<span style='mso-spacerun:yes'>     
     2855style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2856style='mso-spacerun:yes'>      </span>118.1<span style='mso-spacerun:yes'>     
    28532857</span>75.7<span style='mso-spacerun:yes'>     </span>59.92<o:p></o:p></span></h2>
    28542858
    28552859<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    28562860font-family:"Courier New";font-weight:normal'><span
    2857 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2858 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
     2861style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2862style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
    28592863</span>0.9865<span style='mso-spacerun:yes'>    </span>0.9919<span
    28602864style='mso-spacerun:yes'>     </span>1.618<o:p></o:p></span></h2>
     
    29392943<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    29402944
    2941 <p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows
    2942 the structure (4 atoms) and a green dot which is the highest density point in
    2943 the map. NB: it might be hidden underneath at atom.</p>
     2945<p class=MsoListParagraphCxSpMiddle>and the plot shows the structure (4 atoms)
     2946and a green dot which is the highest density point in the map. NB: it might be
     2947hidden underneath at atom.</p>
    29442948
    29452949<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
     
    29622966
    29632967<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
    2964 rotate the drawing around (hold down left mouse button or the mouse wheel) to see
    2965 the neutron scattering density. It helps to reduce the van der Waals scale to
    2966 see the density underneath the atoms. You can also slide the structure (hold
     2968rotate the drawing around (hold down left mouse button or the mouse wheel) to
     2969see the neutron scattering density. It helps to reduce the van der Waals scale
     2970to see the density underneath the atoms. You can also slide the structure (hold
    29672971down right mouse button) to put it where the density is drawn and turning the
    29682972mouse wheel controls the camera distance (e.g. zoom).</p>
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