LEADER 05859nam 22007694a 450 001 9910792246603321 005 20230828232918.0 010 $a0-19-152476-X 010 $a1-4356-0975-1 010 $a1-282-36573-8 010 $a9786612365737 035 $a(CKB)2560000000298324 035 $a(EBL)430346 035 $a(OCoLC)437114759 035 $a(SSID)ssj0000133178 035 $a(PQKBManifestationID)11146296 035 $a(PQKBTitleCode)TC0000133178 035 $a(PQKBWorkID)10041616 035 $a(PQKB)11592325 035 $a(StDuBDS)EDZ0000076271 035 $a(MiAaPQ)EBC430346 035 $a(Au-PeEL)EBL430346 035 $a(CaPaEBR)ebr10197094 035 $a(CaONFJC)MIL236573 035 $a(MiAaPQ)EBC3052147 035 $a(Au-PeEL)EBL3052147 035 $a(OCoLC)181759437 035 $a(MiAaPQ)EBC7038886 035 $a(Au-PeEL)EBL7038886 035 $a(EXLCZ)992560000000298324 100 $a20060407d2006 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aCrystal structure refinement$b[electronic resource] $ea crystallographers guide to SHELXL /$fPeter Mu?ller ... [et al.] ; edited by Peter Mu?ller 210 $aOxford ;$aNew York $cOxford University Press$d2006 215 $a1 online resource (232 p.) 225 1 $aIUCR texts on crystalography ;$v8 300 $aDescription based upon print version of record. 311 $a0-19-857076-7 311 $a0-19-171880-7 320 $aIncludes bibliographical references (p. [204]-210) and index. 327 $aContents; 1 SHELXL; 1.1 The SHELX program suite; 1.1.1 SHELXTL and other programs; 1.2 SHELXL; 1.2.1 Program organization; 1.2.2 The instruction file name.ins; 1.2.3 The reflection data file name.hkl; 1.2.4 Merging data in SHELXL; 1.2.5 The connectivity table; 2 Crystal structure refinement; 2.1 Least-squares refinement; 2.1.1 Refinement against F or F[sup(2)]-is that a question?; 2.2 Weak data and high-resolution cut-off; 2.3 Residual factors; 2.4 Parameters; 2.5 Constraints; 2.5.1 Site occupancy factors; 2.5.2 Special position constraints; 2.5.3 Rigid group constraints 327 $a2.5.4 Floating origin constraints2.5.5 Hydrogen atoms; 2.5.6 Constraints in SHELXL; 2.6 Restraints; 2.6.1 Geometrical restraints; 2.6.2 Restraints on displacement parameters; 2.6.3 Other restraints; 2.7 Free variables in SHELXL; 2.8 Results; 2.8.1 Bond lengths and angles; 2.8.2 Torsion angles; 2.8.3 Atoms on common planes; 2.8.4 Hydrogen bonds; 2.8.5 The RTAB command; 2.8.6 The MORE command; 2.8.7 The .cif file; 2.9 Refinement problems; 3 Hydrogen atoms; 3.1 X--H bond lengths and U[sub(eq)] values of H atoms; 3.2 Hydrogen bound to different atom types; 3.2.1 Hydrogen bound to carbon atoms 327 $a3.2.2 Hydrogen bound to nitrogen and oxygen3.2.3 Hydrogen bound to metals; 3.3 Placing hydrogen atoms in SHELXL; 3.3.1 List of most common m and n values in HFIX commands; 3.3.2 Semi-free refinement of acidic hydrogen atoms; 3.4 Hydrogen bonds in SHELXL; 3.5 Examples; 3.5.1 Routine hydrogen atom placement: C[sub(31)]H[sub(54)]MoN[sub(2)]O[sub(2)]; 3.5.2 Hydrogen atoms in a Zr-hydride; 3.5.3 Acidic hydrogen atoms and hydrogen bonds; 4 Atom type assignment; 4.1 All electrons are blue; 4.2 Chemical knowledge; 4.3 Crystallographic knowledge; 4.4 Examples 327 $a4.4.1 Tetrameric InCl[sub(3)]-the N or O question4.4.2 A cobalt salt; 4.4.3 Unclear central metal atom; 5 Disorder; 5.1 Types of disorder; 5.1.1 Substitutional disorder; 5.1.2 Positional disorder; 5.1.3 Mess-a special case of disorder; 5.2 Refinement of disorder; 5.2.1 Refinement of disorder with SHELXL; 5.3 Examples; 5.3.1 Gallium-iminosilicate-Disorder of two ethyl groups; 5.3.2 Disorder of a Ti(III) compound; 5.3.3 A mixed crystal treated as occupancy disorder; 5.3.4 Disorder of solvent molecules; 5.3.5 Three types of disorder in one structure: cycloikositetraphenylene; 6 Pseudo-Symmetry 327 $a6.1 Global pseudo-symmetry6.2 True NCS; 6.3 Examples; 6.3.1 Pn or P2[sub(1)]/n; 6.3.2 [Si(NH[sub(2)])[sub(2)]CH(SiMe[sub(3)])[sub(2)]][sub(2)]: P1 with Z = 12; 7 Twinning; 7.1 Definition of a Twin; 7.2 Classification of twins; 7.2.1 Twinning by merohedry; 7.2.2 Twinning by pseudo-merohedry; 7.2.3 Twinning by reticular merohedry; 7.2.4 Non-merohedral twins; 7.3 Tests for twinning; 7.4 Structure solution; 7.5 Twin refinement; 7.6 Determination of the absolute structure; 7.7 Warning signs of twinning; 7.8 Examples; 7.8.1 Twinning by merohedry; 7.8.2 An example of pseudo-merohedral twinning 327 $a7.8.3 First example of twinning by reticular merohedry 330 $aThis book is a mixture of textbook and tutorial. As Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been addressed by textbooks so far. In each of the chapters the book gives examples, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements. - ;Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an int 410 0$aInternational Union of Crystallography texts on crystallography ;$v8. 606 $aCrystals$xStructure 606 $aCrystals$xRefining 606 $aCrystals$xData processing 615 0$aCrystals$xStructure. 615 0$aCrystals$xRefining. 615 0$aCrystals$xData processing. 676 $a548/.81 701 $aMu?ller$b Peter$f1970-$01543098 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910792246603321 996 $aCrystal structure refinement$93796402 997 $aUNINA