如何处理无序(晶体解析)幻灯片.pptVIP

Some Strategies for the Refinement of Disordered Crystal Structures;The assumption of perfect periodicity is a basic assumption of crytallography. However, real crystals are not perfect.;SHELXL-97;The energy barrier to rotation of CO2CH2CH3 radical is of the order of kT – there is nothing you can do about the data. ;Disorder in a –CH2CH2CH2CH3 chain;Rings must be separated by more than 0.5 ?. Pyridyl rings can also be fitted as hexagons.;‘AFIX 66’ for phenyl rings;A phenylene ring disordered along the C1–C4 axis;Disorder in a cyclopentyl ring;Perchlorate ions are usually disordered: any molecular fragment that is spherical will be disordered.;Disorder over a center-of-inversion;Disorder of 15-crown-5: an odd number of atoms packing in a over a center-of-inversion;DMF =;Disorder imposed by mm2 symmetry;Disorder in the para substituents, and disorder in the halides;More severe disorder;Refinement of more than two atoms sharing the same site: The SUMP command;Disorder in ‘mixed’ bis-chelate structures: ML??L” = ML’2 + ML”2 ?;The ‘acid’ hydrogen atom on a center-of-inversion;A case of suppressing the symmetry constraint;Disorder in four-atom, pyramidal fragments, e.g., CHCl3 and CH3CH(OH)CO2 ;Disorder in the heavy atom only;Twinning Case 1:Monoclinic emulating orthorhombic? = 90.05(1)°;A simple idea of twinning;Twinning Case 2: Monoclinic with nearly equal a- (12.479 ?) and c- (12.597 ?) axes ;Twinning Case 3: Flack parameter of 0.5 for non-centric space groups ;If a heavy atom is present in a chiral structure, the configuration must agree with the expected configuration.;230 Space groups and the Flack parameter;Fixing H atoms of water;Find the H atoms from a difference Fourier or by using HYDROGEN, and then …..;Finding the hydrogen atoms on water may be critical to the oxidation state of Co;Mis-assigning space groups because of disorder;Incorrect space groups: Structures ordered in the lower-symmetry but incorrect space group, usually non-centric;Goodness-of-