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Dear all I am working on a paper for “Powder Diffraction Journal” on high temperature XRD of a silicate framework structure, this is Ia-3d cubic at high temperature. I used GSAS-II for Rietveld refinement. However, when I do Checkcif</div>
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<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">Dear all<span style="mso-ligatures:none"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">I am working on a paper for “Powder Diffraction Journal” on high temperature XRD of a silicate framework structure, this is Ia-3d cubic at high temperature. I used GSAS-II for Rietveld refinement.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">However, when I do Checkcif on the cif I get a big mismatch between calculated and reported bond angles.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">I repeated the GSAS-II refinement on an isostructural Ia-3d structure that I had published after a Fullprof Rietveld refinement, but I get the same mismatch between calculated and reported bond angles (see
below)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">Has anyone else had this problem with Ia-3d? There are no significant problems between calculated and reported bond distances?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 82.9(3), Rep 114.6(4), Dev.. 105.67 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -SI1 -O1 24_465 1_555 28_666 # 1 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:14.0pt">And 15 other PLAT702 Alerts</span></b><span style="font-size:14.0pt"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">Less ...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 41.5(2), Rep 105.4(5), Dev.. 319.50 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -SI1 -O1 24_465 1_555 33_665 # 2 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 68.43(2), Rep 113.3(6), Dev.. 2243.50 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -SI1 -O1 28_666 1_555 33_665 # 3 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 100.8(3), Rep 113.3(6), Dev.. 41.67 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -SI1 -O1 24_465 1_555 66_454 # 4 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 133.69(2), Rep 95.8(3), Dev.. 1897.00 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -SI1 -O1 28_666 1_555 66_454 # 5 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 84.01(3), Rep 114.6(4), Dev.. 1019.67 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -SI1 -O1 33_665 1_555 66_454 # 6 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 82.9(3), Rep 114.6(4), Dev.. 105.67 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -MN1 -O1 24_465 1_555 28_666 # 7 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 41.5(2), Rep 105.4(5), Dev.. 319.50 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -MN1 -O1 24_465 1_555 33_665 # 8 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 68.43(2), Rep 113.3(6), Dev.. 2243.50 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -MN1 -O1 28_666 1_555 33_665 # 9 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 100.8(3), Rep 113.3(6), Dev.. 41.67 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -MN1 -O1 24_465 1_555 66_454 # 10 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 133.69(2), Rep 95.8(3), Dev.. 1897.00 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -MN1 -O1 28_666 1_555 66_454 # 11 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 84.01(3), Rep 114.6(4), Dev.. 1019.67 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> O1 -MN1 -O1 33_665 1_555 66_454 # 12 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 57.11(2), Rep 139.3(3), Dev.. 4107.00 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> SI1 -O1 -SI1 28_665 1_555 31_565 # 13 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 57.11(2), Rep 139.3(3), Dev.. 4107.00 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> SI1 -O1 -MN1 31_565 1_555 28_665 # 15 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 57.11(2), Rep 139.3(3), Dev.. 4107.00 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> SI1 -O1 -MN1 28_665 1_555 31_565 # 16 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><a href="javascript:makeHelpWindow(%22PLAT702.html%22)">PLAT702_ALERT_1_A</a> Angle Calc 57.11(2), Rep 139.3(3), Dev.. 4107.00 Sigma
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"> MN1 -O1 -MN1 28_665 1_555 31_565 # 18 Check
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">Best wishes<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;mso-fareast-language:EN-GB">Dr. Tony Bell<br>
Technical Specialist and X-ray lab manager<br>
Materials and Research Engineering Institute</span><span style="font-size:12.0pt;font-family:"Arial",sans-serif;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;mso-ligatures:none;mso-fareast-language:EN-GB">Technical Operations, Resources and Services<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;mso-ligatures:none;mso-fareast-language:EN-GB">Student and Academic Services<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#201F1E;mso-ligatures:none;mso-fareast-language:EN-GB">Office: 2017 Harmer<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;mso-fareast-language:EN-GB">Sheffield Hallam University<br>
City Campus<br>
Howard Street<br>
Sheffield<br>
S1 1WB<br>
<br>
Anthony.Bell@shu.ac.uk<br>
<a href="tel:0114%20225%203401"><span style="color:blue">0114 225 3401</span></a> (office)<o:p></o:p></span></p>
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