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Crystallographic software for the new generation

  • D. Watkin , R. Cooper und C. K. Prout
Veröffentlicht/Copyright: 25. September 2009
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Zeitschrift für Kristallographie - Crystalline Materials
Aus der Zeitschrift Zeitschrift für Kristallographie - Crystalline Materials Band 217 Heft 7-8

Abstract

We see the current generation of area detector diffractometers as the heralds of a crystallographic revival, launching the renewal and revitalisation of the subject. Coupling these machines to appropriate software will enable chemists to undertake some of their own analyses, releasing structure analysts and crystallographers from the burden of routine tasks. Their skills can then be turned to the innumerable unsolved problems that can be called 'crystallographic' in the widest sense. CRYSTALS is a software suite that offers help and support to beginners, and still retains a rich wealth of crystallographic functionality.

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Published Online: 2009-9-25
Published in Print: 2002-7-1

© 2002 Oldenbourg Wissenschaftsverlag GmbH

Artikel in diesem Heft

  1. Crystallography and crystallographers. Personal reflections on the past, the present and the future of crystallography on the occasion of the 125-year anniversary of Zeitschrift für Kristallographie
  2. Protein Crystallography is Dead: Long Live Protein Crystallography!
  3. Crystallography 1946–2002
  4. Dear Prof. Dr. Steurer,
  5. What is Crystallography? A personal opinion
  6. Statement
  7. Crystallography through the Eyes of a Small-Angle Scatterer
  8. Personal reflections. Part 07
  9. Personal reflections. Part 08
  10. Personal reflections. Part 09
  11. Complex materials: Beyond Crystallography
  12. Crystallography, the basic science, in Africa
  13. Personal reflections. Part 12
  14. Personal reflections. Part 13
  15. Crystallographic Computing from Beevers-Lipson Strips to Information Technology
  16. Recovering Transdisciplinarity
  17. Crystallography in a Crisis?
  18. Personal reflections. Part 17
  19. Personal reflections. Part 18
  20. Crystallization of Proteins
  21. A future for “Expert” Crystallography?
  22. A bright future for powder diffraction
  23. Personal Reflections on Crystallography
  24. Crystallography. Quo vadis?
  25. Congratulations on the 125th anniversary of Zeitschrift für Kristallographie
  26. Crystallography: A Great Past, An Uncertain Future
  27. My View Points on the Questionnaire on Crystallography
  28. Why crystallography?
  29. Personal reflections. Part 28
  30. About modern crystallography
  31. Crystallography 2002
  32. Personal reflections. Part 31
  33. There is a future for crystallography
  34. More Worlds to Conquer
  35. New tasks for crystallography in a new century
  36. A personal opinion on Crystallography
  37. Please find my opinion on your questions:
  38. Quo Vadis Crystallography?
  39. Comment on crystallography 2002, a contribution on occasion of the 125th anniversary of Zeitschrift für Kristallographie
  40. Perspectives in crystallography with extreme conditions of pressure and temperature
  41. Personal reflections. Part 40
  42. A Career in Neutrons, Crystallography and Materials
  43. Crystallographic Informatics
  44. Diffractography: an integral part of the structural endeavour
  45. Personal reflections. Part 44
  46. Highs and Lows
  47. Antiquated Crystallography?
  48. From crystal symmetry to crystallographic proportions
  49. Crystallography in the year 2002
  50. Crystallography Quo Vadis?
  51. A Discussion of crystallography
  52. Whither Crystallography?
  53. Personal reflections. Part 52
  54. Personal reflections. Part 53
  55. Personal reflections. Part 54
  56. Personal reflections. Part 55
  57. Dear Prof. Steurer,
  58. Very short answers to the questions about problems and future of crystallography:
  59. Crystallography
  60. The Rebirth of Crystallography
  61. Comments on relations of crystallography with other sciences
  62. Do crystallographers have to be pessimistic?
  63. Crystallographer’s Address to the Taxpayer
  64. Personal reflections. Part 63
  65. My Opinion on Crystallography
  66. Personal reflections. Part 65
  67. Extinction – new light on an old problem
  68. Macromolecular crystallography in the 21st century
  69. Structure-Reactivity Relationships of Inclusion Compounds
  70. Personal reflections. Part 69
  71. Personal reflections. Part 70
  72. From Crystallography to Structural Science
  73. Crystallography, the science of the phenomenology of the solid state
  74. Crystallography under Non-Ambient Conditions
  75. Crystallography beyond crystals
  76. Personal reflections. Part 75
  77. Crystallography: Then, Now and Beyond
  78. Personal reflections. Part 78
  79. Likelihood of Major Added Strength for Structure Analysis in the Future
  80. Personal reflections. Part 79
  81. What Is Crystallography?
  82. Personal reflections. Part 81
  83. Personal reflections. Part 82
  84. From charge densities to crystal engineering
  85. On the Importance of Crystal Structure Validation for Science
  86. Personal reflections. Part 85
  87. Of a time no more . . . the changing face of crystallography
  88. Twenty-Five Years in Crystallography, One Person’s View
  89. Personal reflections. Part 88
  90. Crystallography through time within the sciences
  91. Personal reflections. Part 90
  92. Personal reflections. Part 91
  93. Personal reflections. Part 92
  94. Personal reflections. Part 93
  95. X-ray Crystal Structure Analysis in Manchester: from W L Bragg to the Present Day
  96. The role of powder diffraction in materials science
  97. Some question of crystallography I´d like to see answered
  98. Crystal structures of hydrofluorocarbons from powder X-ray diffraction data: HFC-134a and HFC-152a
  99. Arylisocyanide derivatives of iron(0): crystal and molecular structures of Fe(CO)2[P(OPh)3]2(CNR) (R = phenyl, para-tolyl, mesityl)
  100. The phase problem of X-ray crystallography
  101. Form and folding of pentameric human serum Amyloid P component
  102. Structure and transport properties of the R2Co2Al compounds (R=Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)
  103. Profile modelling versus profile fitting in powder diffraction
  104. 'Size-effect'-like distortions in quasicrystalline structures
  105. Teaching crystallography through an intensive course
  106. Crystallographic software for the new generation
https://doi.org/10.1524/zkri.217.7.429.23650

Artikel in diesem Heft

  1. Crystallography and crystallographers. Personal reflections on the past, the present and the future of crystallography on the occasion of the 125-year anniversary of Zeitschrift für Kristallographie
  2. Protein Crystallography is Dead: Long Live Protein Crystallography!
  3. Crystallography 1946–2002
  4. Dear Prof. Dr. Steurer,
  5. What is Crystallography? A personal opinion
  6. Statement
  7. Crystallography through the Eyes of a Small-Angle Scatterer
  8. Personal reflections. Part 07
  9. Personal reflections. Part 08
  10. Personal reflections. Part 09
  11. Complex materials: Beyond Crystallography
  12. Crystallography, the basic science, in Africa
  13. Personal reflections. Part 12
  14. Personal reflections. Part 13
  15. Crystallographic Computing from Beevers-Lipson Strips to Information Technology
  16. Recovering Transdisciplinarity
  17. Crystallography in a Crisis?
  18. Personal reflections. Part 17
  19. Personal reflections. Part 18
  20. Crystallization of Proteins
  21. A future for “Expert” Crystallography?
  22. A bright future for powder diffraction
  23. Personal Reflections on Crystallography
  24. Crystallography. Quo vadis?
  25. Congratulations on the 125th anniversary of Zeitschrift für Kristallographie
  26. Crystallography: A Great Past, An Uncertain Future
  27. My View Points on the Questionnaire on Crystallography
  28. Why crystallography?
  29. Personal reflections. Part 28
  30. About modern crystallography
  31. Crystallography 2002
  32. Personal reflections. Part 31
  33. There is a future for crystallography
  34. More Worlds to Conquer
  35. New tasks for crystallography in a new century
  36. A personal opinion on Crystallography
  37. Please find my opinion on your questions:
  38. Quo Vadis Crystallography?
  39. Comment on crystallography 2002, a contribution on occasion of the 125th anniversary of Zeitschrift für Kristallographie
  40. Perspectives in crystallography with extreme conditions of pressure and temperature
  41. Personal reflections. Part 40
  42. A Career in Neutrons, Crystallography and Materials
  43. Crystallographic Informatics
  44. Diffractography: an integral part of the structural endeavour
  45. Personal reflections. Part 44
  46. Highs and Lows
  47. Antiquated Crystallography?
  48. From crystal symmetry to crystallographic proportions
  49. Crystallography in the year 2002
  50. Crystallography Quo Vadis?
  51. A Discussion of crystallography
  52. Whither Crystallography?
  53. Personal reflections. Part 52
  54. Personal reflections. Part 53
  55. Personal reflections. Part 54
  56. Personal reflections. Part 55
  57. Dear Prof. Steurer,
  58. Very short answers to the questions about problems and future of crystallography:
  59. Crystallography
  60. The Rebirth of Crystallography
  61. Comments on relations of crystallography with other sciences
  62. Do crystallographers have to be pessimistic?
  63. Crystallographer’s Address to the Taxpayer
  64. Personal reflections. Part 63
  65. My Opinion on Crystallography
  66. Personal reflections. Part 65
  67. Extinction – new light on an old problem
  68. Macromolecular crystallography in the 21st century
  69. Structure-Reactivity Relationships of Inclusion Compounds
  70. Personal reflections. Part 69
  71. Personal reflections. Part 70
  72. From Crystallography to Structural Science
  73. Crystallography, the science of the phenomenology of the solid state
  74. Crystallography under Non-Ambient Conditions
  75. Crystallography beyond crystals
  76. Personal reflections. Part 75
  77. Crystallography: Then, Now and Beyond
  78. Personal reflections. Part 78
  79. Likelihood of Major Added Strength for Structure Analysis in the Future
  80. Personal reflections. Part 79
  81. What Is Crystallography?
  82. Personal reflections. Part 81
  83. Personal reflections. Part 82
  84. From charge densities to crystal engineering
  85. On the Importance of Crystal Structure Validation for Science
  86. Personal reflections. Part 85
  87. Of a time no more . . . the changing face of crystallography
  88. Twenty-Five Years in Crystallography, One Person’s View
  89. Personal reflections. Part 88
  90. Crystallography through time within the sciences
  91. Personal reflections. Part 90
  92. Personal reflections. Part 91
  93. Personal reflections. Part 92
  94. Personal reflections. Part 93
  95. X-ray Crystal Structure Analysis in Manchester: from W L Bragg to the Present Day
  96. The role of powder diffraction in materials science
  97. Some question of crystallography I´d like to see answered
  98. Crystal structures of hydrofluorocarbons from powder X-ray diffraction data: HFC-134a and HFC-152a
  99. Arylisocyanide derivatives of iron(0): crystal and molecular structures of Fe(CO)2[P(OPh)3]2(CNR) (R = phenyl, para-tolyl, mesityl)
  100. The phase problem of X-ray crystallography
  101. Form and folding of pentameric human serum Amyloid P component
  102. Structure and transport properties of the R2Co2Al compounds (R=Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)
  103. Profile modelling versus profile fitting in powder diffraction
  104. 'Size-effect'-like distortions in quasicrystalline structures
  105. Teaching crystallography through an intensive course
  106. Crystallographic software for the new generation
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