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<ObjCryst Date="2003-12-02T22:27:18GMT">
<Crystal Name="Cimetidine" SpaceGroup="P121/a1">
<Par Refined="0" Limited="1" Min="1" Max="100" Name="a">10.3941</Par>
<Par Refined="0" Limited="1" Min="1" Max="100" Name="b">18.8189</Par>
<Par Refined="0" Limited="1" Min="1" Max="100" Name="c">6.82493</Par>
<Par Refined="0" Limited="1" Min="28.6479" Max="171.887" Name="alpha">90</Par>
<Par Refined="0" Limited="1" Min="28.6479" Max="171.887" Name="beta">106.437</Par>
<Par Refined="0" Limited="1" Min="28.6479" Max="171.887" Name="gamma">90</Par>
<Option Name="Constrain Lattice to SpaceGroup Symmetry" Choice="0" ChoiceName="Yes (Default)"/>
<Option Name="Use Dynamical Occupancy Correction" Choice="0" ChoiceName="No"/>
<Option Name="Display Enantiomer" Choice="0" ChoiceName="No"/>
<ScatteringPowerAtom Name="C" Symbol="C">
<Par Refined="0" Limited="1" Min="0.1" Max="5" Name="Biso">3</Par>
<Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
<RGBColour>0.5 0.5 0.5</RGBColour>
</ScatteringPowerAtom>
<ScatteringPowerAtom Name="N" Symbol="N">
<Par Refined="0" Limited="1" Min="0.1" Max="5" Name="Biso">3</Par>
<Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
<RGBColour>0.184314 0.309804 0.184314</RGBColour>
</ScatteringPowerAtom>
<ScatteringPowerAtom Name="S" Symbol="S">
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<Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
<RGBColour>1 1 0</RGBColour>
</ScatteringPowerAtom>
<ScatteringPowerAtom Name="H" Symbol="H">
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<Par Refined="0" Limited="1" Min="0" Max="1" Name="ML Error">0</Par>
<RGBColour>1 1 1</RGBColour>
</ScatteringPowerAtom>
<Molecule Name="Cimetidine">
<Quaternion Q0="-0.211798" Q1="0.638541" Q2="-0.738325" Q3="0.0477913" IsUnitQuaternion="1"/>
<Par Refined="1" Limited="0" Min="0" Max="1" Name="x">0.278092</Par>
<Par Refined="1" Limited="0" Min="0" Max="1" Name="y">0.372372</Par>
<Par Refined="1" Limited="0" Min="0" Max="1" Name="z">0.320246</Par>
<Par Refined="0" Limited="1" Min="0" Max="1" Name="Occup">1</Par>
<Option Name="Flexibility Model" Choice="0" ChoiceName="Automatic from Bond and Angle Restraints (recommended)"/>
<Option Name="Auto Optimize Starting Conformation" Choice="0" ChoiceName="Yes"/>
<Option Name="Optimize Orientation" Choice="0" ChoiceName="Yes"/>
<Atom Name="C1" ScattPow="C" x="-0.0982896" y="-2.787" z="0.993901" Occup="1"/>
<Atom Name="N2" ScattPow="N" x="-0.390259" y="-1.63575" z="0.21017" Occup="1"/>
<Atom Name="C3" ScattPow="C" x="-1.28099" y="-1.81979" z="-0.717018" Occup="1"/>
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<Atom Name="C5" ScattPow="C" x="-2.57957" y="-3.37014" z="-1.94656" Occup="1"/>
<Atom Name="N6" ScattPow="N" x="-3.5094" y="-3.63731" z="-2.70188" Occup="1"/>
<Atom Name="N7" ScattPow="N" x="-1.96378" y="-0.796889" z="-1.36666" Occup="1"/>
<Atom Name="C8" ScattPow="C" x="-1.77417" y="0.50901" z="-0.734583" Occup="1"/>
<Atom Name="C9" ScattPow="C" x="-0.742662" y="1.30858" z="-1.57137" Occup="1"/>
<Atom Name="S10" ScattPow="S" x="-0.454995" y="2.9364" z="-0.621904" Occup="1"/>
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<Atom Name="C12" ScattPow="C" x="1.22396" y="1.7931" z="1.28461" Occup="1"/>
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<Atom Name="C14" ScattPow="C" x="2.61837" y="-0.0137825" z="1.17724" Occup="1"/>
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<Bond Atom1="N2" Atom2="C3" Length="1.4" Delta="0.02" Sigma="0.01" BondOrder="0.01" FreeTorsion="0"/>
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<BondAngle Atom1="C12" Atom2="N13" Atom3="C14" Angle="108.003" Delta="1.14592" Sigma="0.572958"/>
<BondAngle Atom1="N13" Atom2="C14" Atom3="N15" Angle="108.003" Delta="1.14592" Sigma="0.572958"/>
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<BondAngle Atom1="C16" Atom2="C12" Atom3="N13" Angle="108.003" Delta="1.14592" Sigma="0.572958"/>
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<DihedralAngle Atom1="N7" Atom2="C3" Atom3="N4" Atom4="N2" Angle="180" Delta="1.14592" Sigma="0.572958"/>
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<DihedralAngle Atom1="C11" Atom2="C12" Atom3="C16" Atom4="C17" Angle="0" Delta="1.14592" Sigma="0.572958"/>
</Molecule>
</Crystal>
<DiffractionDataSingleCrystal Name="Cimetidine-Extracted Powder Intensities" Crystal="Cimetidine">
<Radiation>
<Option Name="Radiation" Choice="1" ChoiceName="X-Ray"/>
<Option Name="Spectrum" Choice="0" ChoiceName="Monochromatic"/>
<LinearPolarRate>0</LinearPolarRate>
<Par Refined="0" Limited="1" Min="0.05" Max="20" Name="Wavelength">1.5209</Par>
</Radiation>
<Par Refined="0" Limited="1" Min="-1" Max="1" Name="globalBiso">0</Par>
<Option Name="Twinning correction" Choice="0" ChoiceName="None"/>
<MaxSinThetaOvLambda>10</MaxSinThetaOvLambda>
<HKLIobsSigmaWeightList>
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1 1 0 7.45 0.074 0.01
1 2 0 325.14 3.251 0.01
0 0 1 18.03 0.18 0.01
0 1 1 14.01 0.14 0.01
1 1 -1 519.73 5.197 0.01
0 2 1 816.45 8.164 0.01
1 3 0 230.52 2.305 0.01
1 2 -1 905.22 9.052 0.01
2 0 0 1479.53 14.795 0.01
2 1 0 722.12 7.221 0.01
1 1 1 44.12 0.441 0.01
0 4 0 160.02 1.6 0.01
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0 3 1 429.85 4.298 0.01
2 1 -1 693.82 6.938 0.01
1 3 -1 1062.16 10.622 0.01
2 2 0 37.31 0.373 0.01
1 2 1 185.63 1.856 0.01
1 4 0 9.18 0.092 0.01
2 2 -1 13.78 0.138 0.01
2 3 0 44.35 0.443 0.01
1 3 1 207.42 2.074 0.01
0 4 1 1304.99 13.05 0.01
1 4 -1 5000 50 0.01
2 3 -1 985.75 9.858 0.01
1 5 0 10.03 0.1 0.01
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0 0 2 419.21 4.192 0.01
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2 8 0 49.56 0.496 0.01
0 2 3 31.62 0.316 0.01
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2 3 -3 14.21 0.142 0.01
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3 7 0 433.52 4.335 0.01
4 4 -2 9.65 0.096 0.01
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</DiffractionDataSingleCrystal>
<GlobalOptimObj Name="Change Me!">
<Option Name="Algorithm" Choice="1" ChoiceName="Parallel Tempering"/>
<Option Name="Temperature Schedule" Choice="4" ChoiceName="Smart"/>
<Option Name="Save Best Config Regularly" Choice="0" ChoiceName="No"/>
<TempMaxMin>1 1e-04</TempMaxMin>
<Option Name="Displacement Amplitude Schedule" Choice="3" ChoiceName="Exponential"/>
<MutationMaxMin>8 0.125</MutationMaxMin>
<RefinedObject ObjectType="Crystal" ObjectName="Cimetidine"/>
<RefinedObject ObjectType="DiffractionDataSingleCrystal" ObjectName="Cimetidine-Extracted Powder Intensities"/>
</GlobalOptimObj>
</ObjCryst>
|
