## Structure Determination by X-ray CrystallographyThere have been many advances in x-ray crystallography since the production of the third edition of this book, and the authors have endeavoured to introduce a number of them into this new edition. The overall plan of the book has been maintained because we believe that it has been well received in the academic community, but substantial revisions have been carried out and new material and chapters added. In particular, we have extended the discussion of the theory of x-ray diffraction and added new chapters on structure determination from powder data, on macromolecular crystallography, and on computational procedures in x-ray crystallography. We consider that x-ray crystallography is a universal tool for studying molecular structure, a view upheld by the pioneers in the subject, notably W.H. & W.L. Bragg, J. D. Bernal, Dorothy Hodgkin (nče Crowfoot), Kathleen Lonsdale (nče Yardley), and Linus Pauling, so that the broadening of the scope of the text in this way is fully justified. We have maintained the practice of devising problems to illustrate the work of each chapter, and have provided detailed, tutorial solutions. The appendices contain mostly mathematical procedures related to the material of the main text. This edition is accompanied by a suite of computer programs on a compact disc. The programs enable the reader to participate fully in many of the aspects of x-ray crystallography discussed in the book. In particular, the program system XRAY* is interactive, and enables the reader to follow through, at the monitor screen, the computational techniques involved in single-crystal structure determination, albeit in two dimensions. Several sets of x-ray data are provided for practice with this system. |

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### Contents

III | 1 |

IV | 4 |

V | 17 |

VI | 23 |

VII | 44 |

IX | 51 |

X | 62 |

XI | 64 |

LXIX | 501 |

LXX | 504 |

LXXI | 505 |

LXXII | 511 |

LXXIII | 515 |

LXXIV | 516 |

LXXV | 519 |

LXXVIII | 537 |

XII | 66 |

XIII | 72 |

XIV | 73 |

XV | 103 |

XVI | 108 |

XVII | 111 |

XIX | 117 |

XX | 127 |

XXI | 138 |

XXII | 144 |

XXIII | 153 |

XXIV | 160 |

XXV | 162 |

XXVI | 173 |

XXVII | 178 |

XXVIII | 191 |

XXIX | 206 |

XXXI | 213 |

XXXII | 214 |

XXXIII | 215 |

XXXIV | 223 |

XXXV | 257 |

XXXVI | 260 |

XXXVII | 261 |

XXXVIII | 264 |

XXXIX | 269 |

XL | 277 |

XLI | 279 |

XLII | 280 |

XLIII | 282 |

XLIV | 283 |

XLV | 289 |

XLVII | 291 |

XLVIII | 297 |

XLIX | 301 |

L | 302 |

LI | 305 |

LII | 320 |

LIV | 325 |

LV | 330 |

LVI | 331 |

LVII | 335 |

LVIII | 342 |

LIX | 345 |

LX | 392 |

LXI | 405 |

LXII | 409 |

LXIII | 410 |

LXIV | 421 |

LXV | 461 |

LXVI | 486 |

LXVII | 494 |

LXVIII | 500 |

LXXIX | 548 |

LXXX | 554 |

LXXXI | 561 |

LXXXIII | 562 |

LXXXIV | 567 |

LXXXV | 570 |

LXXXVI | 571 |

LXXXVII | 578 |

LXXXVIII | 587 |

LXXXIX | 589 |

XC | 591 |

XCI | 610 |

XCIII | 612 |

XCV | 615 |

XCVI | 618 |

XCVII | 626 |

XCVIII | 629 |

XCIX | 644 |

C | 646 |

CI | 663 |

CIII | 666 |

CIV | 673 |

CV | 675 |

CVI | 681 |

CVII | 682 |

CVIII | 684 |

CIX | 686 |

CX | 696 |

CXI | 701 |

CXII | 706 |

CXIII | 707 |

CXIV | 715 |

CXV | 717 |

CXVI | 719 |

CXVII | 720 |

CXVIII | 723 |

CXIX | 725 |

CXXI | 728 |

CXXII | 729 |

CXXIII | 730 |

CXXIV | 741 |

CXXV | 743 |

CXXVI | 753 |

CXXVII | 758 |

CXXVIII | 761 |

CXXIX | 767 |

CXXX | 779 |

CXXXI | 782 |

CXXXII | 786 |

CXXXIII | 791 |

797 | |

### Common terms and phrases

Acta Crystallographica amplitude asymmetric unit atomic positions atoms axes axis FIGURE bond lengths Bragg Bragg equation calculated center of symmetry centrosymmetric consider correct corresponding crystal structure data set derived diagram diffraction pattern diffractometer direct methods electron density electron density map equation equivalent positions example F(hkl film given heavy atoms heavy-atom Hence indices integral intensity Laue limiting conditions measured molecular monoclinic neutron normal obtained optical orientation origin orthorhombic parallel parameters PATSEE Patterson function peaks perpendicular phase plane group point groups powder procedure projection protein crystal radiation reciprocal lattice reciprocal lattice points reflections Rietveld refinement rotation scattering screw axis search model Section shown in Figure shows solution space group stereogram structure analysis structure determination structure factor symbol symmetry elements synchrotron Table technique temperature factor tetragonal three-dimensional torsion angles translation triclinic unit cell values vector wavelength x-ray beam x-ray crystallography x-ray diffraction zero