赵丹shelx单晶结构解析

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1、Shelx单晶结构解析―常见问题分析报告人：赵丹2016.6.14报告内容一、无序二、双晶三、非周期结构四、小结一、无序（Disorder）分类：1、Positionaldisorder对于复杂的位置无序，考虑收录低温数据，可能消除无序。2、Substitutionaldisorder对于占有率无序，最好在实验设计时予以避免。1、位置无序的精修简单无序EADPC1C1’FVAR0.112720.6C110.2559050.173582-0.00134421.000.05C1’1

2、0.2993730.178166-0.015708-21.000.05FVAR0.2340.6PART121.0000AFIX66C3A10.64330.29380.110911.00.06836C4A10.62180.26730.240811.00.05727C5A10.59760.31910.342411.00.06729C6A100011.000000.05C1A100011.000000.05C2A100011.000000.05AFIX0PART2-21.0000AFIX66C3B10

3、.63220.26730.132011.000000.06836刚性基团C4B10.61180.24710.266611.000000.05727C5B10.59760.31910.342411.000000.06729苯环无序C6B100011.000000.05C1B100011.000000.05C2B100011.000000.05AFIX0PART02、占位无序的处理精修命令：EADPAl1Ti1EXYZAl1Ti1FVAR0.20.5Al1......21.000.05Ti1...

4、...-21.000.05二、双晶（孪晶，Twin）双晶的概念定义：由两个（或多个）互不平行的同种单体，彼此间按一定的对称关系相互取向而组成的规则连生晶体。简石英接触双晶（I）单石膏燕尾双晶双晶萤石贯穿双晶石英接触双晶（II）聚片双晶多重赝六次轴双晶双晶寄生双晶异种晶体的连生(类似于双晶)磁铁矿小晶体浮生于赤铁矿表面双晶的类别TLStwin:TwinLatticeSymmetryTLQStwin:TwinLatticeQuasi-SymmetryRefinementofTwinnedStruc

5、tureswithSHELXL97whereo.s.f.istheoverallscalefactor,kismthefractionalcontributionoftwindomainm,Fcisthecalculatedstructurefactorofmtwindomainmandnisthenumberoftwindomains.R.Herbst-Irmer,G.M.Sheldrick,ActaCryst.(1998).B54,443-449.双晶要素（Twinlaw）文石Aragoni

6、te双晶面1、Racemictwin(inversiontwin)ThetwinoperatorbelongstotheLauegroupbutnottothepointgroupofthecrystal.Example:Idingetal.,Tetrahedronasymmetry14(2003)1541-1545.TWINBASF0.52、MerohedraltwinTwinelementbelongstothepointgroupofthelatticebutnottothepo

7、intgroupofthecrystal.很多缺面双晶都是Perfecttwin，即两种双晶组分比为1：1。大部分三方、六方晶系的双晶都是这种情况。PerfecttwinActaCryst.(2003).D59,1995MerohedralTwinexample1：NaGe2P3O12：（JournalofMolecularStructure922(2009)127–134）数据收录：Saturn70(4x4binmode)_cell_length_a8.1087(30)_cell_len

8、gth_b8.1087(30)_cell_length_c21.5360(82)_cell_angle_alpha90.0000(0)_cell_angle_beta90.0000(0)_cell_angle_gamma120.0000(0)_cell_volume1226.3040(0)_cell_formula_units_Z18_cell_measurement_temperature294.1500_cell_measurement_reflns_used1317_cell_measur