Changeset 870
- Timestamp:
- Mar 21, 2013 11:13:48 AM (10 years ago)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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trunk/help/Charge Flipping - sucrose.htm
r868 r870 24 24 <o:Author>Von Dreele</o:Author> 25 25 <o:LastAuthor>Von Dreele</o:LastAuthor> 26 <o:Revision>1 2</o:Revision>27 <o:TotalTime>134 1</o:TotalTime>26 <o:Revision>13</o:Revision> 27 <o:TotalTime>1342</o:TotalTime> 28 28 <o:Created>2013-03-15T18:32:00Z</o:Created> 29 <o:LastSaved>2013-03-2 0T21:43:00Z</o:LastSaved>30 <o:Pages> 2</o:Pages>29 <o:LastSaved>2013-03-21T16:12:00Z</o:LastSaved> 30 <o:Pages>17</o:Pages> 31 31 <o:Words>3395</o:Words> 32 32 <o:Characters>19358</o:Characters> … … 387 387 mso-fareast-theme-font:minor-fareast;} 388 388 h2 389 {mso-style-priority:9; 389 {mso-style-noshow:yes; 390 mso-style-priority:9; 390 391 mso-style-qformat:yes; 391 392 mso-style-link:"Heading 2 Char"; … … 456 457 span.Heading2Char 457 458 {mso-style-name:"Heading 2 Char"; 459 mso-style-noshow:yes; 458 460 mso-style-priority:9; 459 461 mso-style-unhide:no; … … 1387 1389 1388 1390 <p class=MsoNormal><!--[if gte vml 1]><v:group id="Group_x0020_39" o:spid="_x0000_s1026" 1389 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<v:path arrowok="t" o:connecttype="custom" o:connectlocs="0,0;1,0" 1485 1487 o:connectangles="0,0"/> 1486 1488 </v:shape></v:group><![endif]--><![if !vml]><span style='mso-ignore:vglayout; 1487 position:absolute;z-index:251662336;margin-left: 261px;margin-top:257px;1489 position:absolute;z-index:251662336;margin-left:315px;margin-top:308px; 1488 1490 width:16px;height:35px'><img width=16 height=35 1489 1491 src="Charge%20Flipping%20-%20sucrose_files/image011.png" v:shapes="Group_x0020_39 Arc_x0020_37 Arc_x0020_38"></span><![endif]><span … … 1529 1531 1530 1532 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1531 id=" _x0000_i1053" type="#_x0000_t75" style='width:500.25pt;height:424.5pt;1532 visibility:visible;mso-wrap-style:square'>1533 id="Picture_x0020_12" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:500.25pt; 1534 height:424.5pt;visibility:visible;mso-wrap-style:square'> 1533 1535 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image014.png" o:title="" 1534 1536 croptop="635f" cropbottom="27738f" cropleft="37732f" cropright="12675f"/> 1535 1537 </v:shape><![endif]--><![if !vml]><img border=0 width=667 height=566 1536 src="Charge%20Flipping%20-%20sucrose_files/image015.jpg" v:shapes=" _x0000_i1053"><![endif]></span></p>1538 src="Charge%20Flipping%20-%20sucrose_files/image015.jpg" v:shapes="Picture_x0020_12"><![endif]></span></p> 1537 1539 1538 1540 <h2>Step 4 Obtain solution from charge flip result</h2> … … 1544 1546 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1545 1547 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1546 minor-latin'>dzero</span></b></span> column gives the distance of each peak 1547 from the origin. The menu items under Map peaks give you several tools to aid 1548 in the peak selection process; we will just use a couple in this example. I 1549 have chosen to proceed by sorting the atoms by <b style='mso-bidi-font-weight: 1550 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1551 m inor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>, selecting all and1552 the n finding theunique ones. </p>1548 minor-latin'>dzero</span></b></span> column gives the distance of each peak from 1549 the origin. The menu items under Map peaks give you several tools to aid in the 1550 peak selection process; we will just use a couple in this example. I have 1551 chosen to proceed by sorting the atoms by <b style='mso-bidi-font-weight:normal'><span 1552 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1553 mso-hansi-theme-font:minor-latin'>z</span></b>, selecting all and then finding 1554 the unique ones. </p> 1553 1555 1554 1556 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; … … 1571 1573 </span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span 1572 1574 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1573 mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That 1574 s hould select (grey) 23 out of 46 peak positions in the table and all should be1575 nearthe top of the list. Given the formula for sucrose is C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>1575 mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That should 1576 select (grey) 23 out of 46 peak positions in the table and all should be near 1577 the top of the list. Given the formula for sucrose is C<sub>12</sub>H<sub>22</sub>O<sub>11</sub> 1576 1578 that would be all the C & O atoms! They will be colored green in the plot. 1577 1579 If more are selected then check the map offset it may need a slight … … 1579 1581 1580 1582 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1581 id=" _x0000_i1052" type="#_x0000_t75" style='width:337.5pt;height:411.75pt;1582 visibility:visible;mso-wrap-style:square'>1583 id="Picture_x0020_13" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:337.5pt; 1584 height:411.75pt;visibility:visible;mso-wrap-style:square'> 1583 1585 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image016.png" o:title=""/> 1584 1586 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=549 1585 src="Charge%20Flipping%20-%20sucrose_files/image016.png" v:shapes=" _x0000_i1052"><![endif]></span></p>1587 src="Charge%20Flipping%20-%20sucrose_files/image016.png" v:shapes="Picture_x0020_13"><![endif]></span></p> 1586 1588 1587 1589 <p class=MsoNormal>The drawing shows the selected atoms in green.</p> 1588 1590 1589 1591 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1590 id=" _x0000_i1051" type="#_x0000_t75" style='width:7in;height:429pt;1591 visibility:visible;mso-wrap-style:square'>1592 id="Picture_x0020_14" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:7in; 1593 height:429pt;visibility:visible;mso-wrap-style:square'> 1592 1594 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image017.png" o:title="" 1593 1595 croptop="610f" cropbottom="27878f" cropleft="37728f" cropright="12806f"/> 1594 1596 </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=572 1595 src="Charge%20Flipping%20-%20sucrose_files/image018.jpg" v:shapes=" _x0000_i1051"><![endif]></span></p>1597 src="Charge%20Flipping%20-%20sucrose_files/image018.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p> 1596 1598 1597 1599 <p class=MsoNormal>Notice that in my case one atom is in a neighboring … … 1614 1616 1615 1617 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1616 id=" _x0000_i1050" type="#_x0000_t75" style='width:7in;height:433.5pt;1617 visibility:visible;mso-wrap-style:square'>1618 id="Picture_x0020_15" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:7in; 1619 height:433.5pt;visibility:visible;mso-wrap-style:square'> 1618 1620 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image019.png" o:title="" 1619 1621 croptop="735f" cropbottom="27738f" cropleft="37833f" cropright="12817f"/> 1620 1622 </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=578 1621 src="Charge%20Flipping%20-%20sucrose_files/image020.jpg" v:shapes=" _x0000_i1050"><![endif]></span></p>1623 src="Charge%20Flipping%20-%20sucrose_files/image020.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p> 1622 1624 1623 1625 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1644 1646 1645 1647 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1646 id=" _x0000_i1048" type="#_x0000_t75" style='width:525pt;height:417pt;1647 visibility:visible;mso-wrap-style:square'>1648 id="Picture_x0020_17" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:525pt; 1649 height:417pt;visibility:visible;mso-wrap-style:square'> 1648 1650 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image022.png" o:title=""/> 1649 1651 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=556 1650 src="Charge%20Flipping%20-%20sucrose_files/image022.png" v:shapes=" _x0000_i1048"><![endif]></span></p>1651 1652 <p class=MsoNormal>Notice that in this case the atom list is neatly sorted out 1653 into two groups with a clear gap between M79 and M64. The higher ones are 1654 likely to be the 11 O-atoms and the rest are the 12 C-atoms. There may be a bit 1655 of ambiguity in the middle, but just assign the top 11 as O and the rest as C 1656 andsee what happens. You can do this by selecting a block of atoms, go to <b1652 src="Charge%20Flipping%20-%20sucrose_files/image022.png" v:shapes="Picture_x0020_17"><![endif]></span></p> 1653 1654 <p class=MsoNormal>Notice that in this case the atom list is neatly sorted out into 1655 two groups with a clear gap between M79 and M64. The higher ones are likely to 1656 be the 11 O-atoms and the rest are the 12 C-atoms. There may be a bit of 1657 ambiguity in the middle, but just assign the top 11 as O and the rest as C and 1658 see what happens. You can do this by selecting a block of atoms, go to <b 1657 1659 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1658 1660 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Modify … … 1664 1666 1665 1667 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1666 id=" _x0000_i1047" type="#_x0000_t75" style='width:7in;height:405.75pt;1667 visibility:visible;mso-wrap-style:square'>1668 id="Picture_x0020_18" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:7in; 1669 height:405.75pt;visibility:visible;mso-wrap-style:square'> 1668 1670 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image023.png" o:title="" 1669 1671 croptop="4281f" cropbottom="26429f" cropleft="44874f" cropright="5786f"/> 1670 1672 </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=541 1671 src="Charge%20Flipping%20-%20sucrose_files/image024.jpg" v:shapes=" _x0000_i1047"><![endif]></span></p>1673 src="Charge%20Flipping%20-%20sucrose_files/image024.jpg" v:shapes="Picture_x0020_18"><![endif]></span></p> 1672 1674 1673 1675 <p class=MsoNormal>The original charge flipping solution is still visible and … … 1680 1682 1681 1683 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1682 id=" _x0000_i1046" type="#_x0000_t75" style='width:450pt;height:415.5pt;1683 visibility:visible;mso-wrap-style:square'>1684 id="Picture_x0020_19" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:450pt; 1685 height:415.5pt;visibility:visible;mso-wrap-style:square'> 1684 1686 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image025.png" o:title=""/> 1685 1687 </v:shape><![endif]--><![if !vml]><img border=0 width=600 height=554 1686 src="Charge%20Flipping%20-%20sucrose_files/image025.png" v:shapes=" _x0000_i1046"><![endif]></span></p>1688 src="Charge%20Flipping%20-%20sucrose_files/image025.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 1687 1689 1688 1690 <p class=MsoNormal>Interestingly the atoms identified exactly matched with the … … 1703 1705 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> 1704 1706 tab). The atom positions I obtained have two atoms (O3 & O4) not connected 1705 to the sucrose molecule because they belong to neighboring molecules. We need 1706 todiscover the equivalent ones that belong to this molecule. Follow the steps:</p>1707 to the sucrose molecule because they belong to neighboring molecules. We need to 1708 discover the equivalent ones that belong to this molecule. Follow the steps:</p> 1707 1709 1708 1710 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; … … 1729 1731 </span></span></span><![endif]>Select all the atoms in the <b style='mso-bidi-font-weight: 1730 1732 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1731 minor-latin;mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b> table by a double1732 click on upper left corner box of the table.</p>1733 minor-latin;mso-hansi-theme-font:minor-latin'>Draw Atoms</span></b> table by a 1734 double click on upper left corner box of the table.</p> 1733 1735 1734 1736 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; … … 1810 1812 1811 1813 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1812 id=" _x0000_i1045" type="#_x0000_t75" style='width:7in;height:6in;visibility:visible;1813 mso-wrap-style:square'>1814 id="Picture_x0020_20" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:7in; 1815 height:6in;visibility:visible;mso-wrap-style:square'> 1814 1816 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image026.png" o:title="" 1815 1817 cropbottom="28348f" cropleft="41090f" cropright="9483f"/> 1816 1818 </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=576 1817 src="Charge%20Flipping%20-%20sucrose_files/image027.jpg" v:shapes=" _x0000_i1045"><![endif]></span></p>1819 src="Charge%20Flipping%20-%20sucrose_files/image027.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p> 1818 1820 1819 1821 <p class=MsoNormal>Save the project file; the next step is to <span 1820 class=GramE>do <span style='mso-spacerun:yes'></span>the</span> Rietveld1822 class=GramE>do<span style='mso-spacerun:yes'> </span>the</span> Rietveld 1821 1823 refinement on the completed structure.</p> 1822 1824 … … 1876 1878 1877 1879 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1878 id=" _x0000_i1044" type="#_x0000_t75" style='width:502.5pt;height:430.5pt;1879 visibility:visible;mso-wrap-style:square'>1880 id="Picture_x0020_21" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:502.5pt; 1881 height:430.5pt;visibility:visible;mso-wrap-style:square'> 1880 1882 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image028.png" o:title=""/> 1881 1883 </v:shape><![endif]--><![if !vml]><img border=0 width=670 height=574 1882 src="Charge%20Flipping%20-%20sucrose_files/image028.png" v:shapes=" _x0000_i1044"><![endif]></span></p>1884 src="Charge%20Flipping%20-%20sucrose_files/image028.png" v:shapes="Picture_x0020_21"><![endif]></span></p> 1883 1885 1884 1886 <p class=MsoNormal>Ive shifted & zoomed in to make the differences more … … 1902 1904 1903 1905 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1904 id=" _x0000_i1043" type="#_x0000_t75" style='width:525pt;height:225pt;1905 visibility:visible;mso-wrap-style:square'>1906 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt; 1907 height:225pt;visibility:visible;mso-wrap-style:square'> 1906 1908 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image029.png" o:title=""/> 1907 1909 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 1908 src="Charge%20Flipping%20-%20sucrose_files/image029.png" v:shapes=" _x0000_i1043"><![endif]></span></p>1910 src="Charge%20Flipping%20-%20sucrose_files/image029.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 1909 1911 1910 1912 <p class=MsoNormal>To deal with the warning we need to set a Hold on one atom … … 1915 1917 1916 1918 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1917 id=" _x0000_i1042" type="#_x0000_t75" style='width:225pt;height:187.5pt;1918 visibility:visible;mso-wrap-style:square'>1919 id="Picture_x0020_23" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:225pt; 1920 height:187.5pt;visibility:visible;mso-wrap-style:square'> 1919 1921 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image030.png" o:title=""/> 1920 1922 </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=250 1921 src="Charge%20Flipping%20-%20sucrose_files/image030.png" v:shapes=" _x0000_i1042"><![endif]></span></p>1923 src="Charge%20Flipping%20-%20sucrose_files/image030.png" v:shapes="Picture_x0020_23"><![endif]></span></p> 1922 1924 1923 1925 <p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span … … 2002 2004 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2003 2005 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection 2004 set from</span></b> item (the only choice). The Fourier calculation will use 2005 thestructure factors shown in the <b style='mso-bidi-font-weight:normal'><span2006 set from</span></b> item (the only choice). The Fourier calculation will use the 2007 structure factors shown in the <b style='mso-bidi-font-weight:normal'><span 2006 2008 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2007 2009 mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR … … 2046 2048 be H-atom positions as well as features that suggest C & O-atoms out of 2047 2049 position. Recall that the refinement was just done without any H-atoms; it will 2048 make the best fit compensating for the missing H-atoms by displacing the C &O2049 atoms in the direction of the missing H-atoms. </p>2050 make the best fit compensating for the missing H-atoms by displacing the C 2051 &O atoms in the direction of the missing H-atoms. </p> 2050 2052 2051 2053 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; … … 2054 2056 </span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span 2055 2057 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2056 mso-hansi-theme-font:minor-latin'>Phases/<span class=GramE>sucrose 2057 style='mso-spacerun:yes'> </span>Draw</span> Atoms</span></b> tab.</p>2058 mso-hansi-theme-font:minor-latin'>Phases/<span class=GramE>sucrose<span 2059 style='mso-spacerun:yes'> </span>Draw</span> Atoms</span></b> tab.</p> 2058 2060 2059 2061 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; … … 2128 2130 mso-hansi-theme-font:minor-latin'>General</span></b> tab, adjust the <b 2129 2131 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2130 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour 2131 level</span></b> and <b style='mso-bidi-font-weight:normal'><span 2132 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2133 mso-hansi-theme-font:minor-latin'>Map radius</span></b> as desired. Look for 2134 the remaining H-atoms; you may have to guess positions for some of them using 2135 known stereochemistry rules. My model looked like</p> 2132 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour level</span></b> 2133 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2134 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map radius</span></b> 2135 as desired. Look for the remaining H-atoms; you may have to guess positions for 2136 some of them using known stereochemistry rules. My model looked like</p> 2136 2137 2137 2138 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2158 2159 <h2>Step 6: Final refinement</h2> 2159 2160 2160 <p class=MsoNormal>Looking at the fit, there may be room for improvement and wed2161 like to refine the H-atom positions. First we need to change the profile model 2162 to include crystallite size and <span class=SpellE>mustrain</span> broadening. 2163 Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2164 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument 2165 Parameters</span></b>, set <b style='mso-bidi-font-weight:normal'><span 2166 style=' font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;2167 mso- hansi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:2168 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2169 m inor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> to <b2170 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";2161 <p class=MsoNormal>Looking at the fit, there may be room for improvement and 2162 wed like to refine the H-atom positions. First we need to change the profile 2163 model to include crystallite size and <span class=SpellE>mustrain</span> 2164 broadening. Go to <b style='mso-bidi-font-weight:normal'><span 2165 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2166 mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b>, set <b 2167 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2168 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b> 2169 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2170 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> 2171 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2171 2172 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>zero</span></b> 2172 2173 and uncheck the <b style='mso-bidi-font-weight:normal'><span style='font-family: … … 2243 2244 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image045.png" o:title=""/> 2244 2245 </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=407 2245 src="Charge%20Flipping%20-%20sucrose_files/image045.png" v:shapes="Picture_x0020_45"><![endif]></span>< o:p></o:p></p>2246 src="Charge%20Flipping%20-%20sucrose_files/image045.png" v:shapes="Picture_x0020_45"><![endif]></span></p> 2246 2247 2247 2248 <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span … … 2369 2370 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span>, 2370 2371 the console will list progress on the Penalty function (i.e. the restraints) 2371 and the <span class=SpellE>Rwp</span> drops in my case to ~7.05%. One can 2372 increase the <b style='mso-bidi-font-weight:normal'><span style='font-family: 2373 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2374 minor-latin'>Restraint weight factors</span></b> to tighten them up at some 2375 expense in <span class=SpellE>Rwp</span>. In the end I chose <b 2376 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2377 m so-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.0</span></b>2378 for both <bstyle='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";2372 and the <span class=SpellE>Rwp</span> drops in my case to ~7.05%. One can increase 2373 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2374 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Restraint 2375 weight factors</span></b> to tighten them up at some expense in <span 2376 class=SpellE>Rwp</span>. In the end I chose <b style='mso-bidi-font-weight: 2377 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 2378 minor-latin;mso-hansi-theme-font:minor-latin'>2.0</span></b> for both <b 2379 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2379 2380 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bond</span></b> 2380 2381 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
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