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Text File  |  1996-09-19  |  5KB  |  109 lines
  1. !23456789012345678901234567890123456789012345678901234567890123456789012
  2. NOTE
  3. Cambridge Structural Database Radii.
  4.  
  5. The elemental radii listed below are the values used to assemble CSD
  6. entries. They are the standard values used to establish the
  7. intramolecular connectivity. Note that occasionally the value for a
  8. particular element will have been changed during file building, to
  9. encompass a particularly long or short bonding situation. Similarly,
  10. the tolerance value (normally 0.40A) may also have been altered. The
  11. element symbol X is used occasionally in the case where a site is
  12. (equally) occupied by two elements. For the majority of entries it is
  13. safe to say that the values below represent those stored in the FDAT
  14. entries.
  15.  
  16. ! Element data must be prefaced by the "ELMT" card.
  17. ELMT
  18. Ac     1.88       0.39344   0.62101   0.45034
  19. Ag     1.59       0.72032   0.73631   0.74339
  20. Al     1.35       0.50718   0.70056   0.84062
  21. Ar     1.92       0.81349   0.99731   0.77075 * not included in CSD
  22. As     1.21       0.45814   0.81694   0.34249
  23. Au     1.50       0.99628   0.70149   0.22106
  24. B      0.83       0.12490   0.63612   0.05948
  25. Ba     1.34       0.11835   0.93959   0.17565
  26. Be     0.35       0.37147   0.84590   0.48292
  27. Bi     1.54       0.82428   0.18732   0.97211
  28. Br     1.21       0.49645   0.19333   0.01076
  29. C      0.68       0.50430   0.28659   0.16236
  30. Ca     0.99       0.35642   0.58863   0.74498
  31. Cd     1.69       0.95145   0.12102   0.86354
  32. Ce     1.83       0.82055   0.99071   0.02374
  33. Cl     0.99       0.19583   0.98828   0.01167
  34. Co     1.33       0.00000   0.00000   0.68666
  35. Cs     1.67       0.05872   0.99922   0.72578
  36. Cu     1.52       0.13390   0.28022   0.86606
  37. D      0.23       0.80000   0.80000   1.00000
  38. Dy     1.75       0.19390   0.02374   0.99071
  39. Er     1.73       0.28688   0.45071   0.23043
  40. Eu     1.99       0.98367   0.03078   0.83615
  41. F      0.64       0.69139   0.72934   0.90280
  42. Fe     1.34       0.71051   0.44662   0.00136
  43. Ga     1.22       0.62292   0.89293   0.45486
  44. Gd     1.79       0.75325   0.01445   1.00000
  45. Ge     1.17       0.49557   0.43499   0.65193
  46. H      0.23       1.00000   0.80000   0.80000
  47. He     1.22       0.98907   0.91312   0.81091 * not included in CSD
  48. Hf     1.57       0.70704   0.70552   0.35090
  49. Hg     1.70       0.82940   0.72125   0.79823
  50. Ho     1.74       0.02837   0.25876   0.98608
  51. I      1.40       0.55914   0.12200   0.54453
  52. In     1.63       0.84378   0.50401   0.73483
  53. Ir     1.32       0.78975   0.81033   0.45049
  54. K      1.33       0.63255   0.13281   0.96858
  55. Kr     1.98       0.98102   0.75805   0.95413 * not included in CSD
  56. La     1.87       0.35340   0.77057   0.28737
  57. Li     0.68       0.52731   0.87953   0.45670
  58. Lu     1.72       0.15097   0.99391   0.71032
  59. Mg     1.10       0.98773   0.48452   0.08470
  60. Mn     1.35       0.66148   0.03412   0.62036
  61. Mo     1.47       0.70584   0.52602   0.68925
  62. N      0.68       0.69139   0.72934   0.90280
  63. Na     0.97       0.97955   0.86618   0.23787
  64. Nb     1.48       0.29992   0.70007   0.46459
  65. Nd     1.81       0.98701   0.55560   0.02744
  66. Ne     1.60       0.99954   0.21788   0.71035 * not included in CSD
  67. Ni     1.50       0.72032   0.73631   0.74339
  68. Np     1.55       0.32888   0.49000   0.81601
  69. O      0.68       0.99997   0.01328   0.00000
  70. Os     1.37       0.78703   0.69512   0.47379
  71. P      1.05       0.75557   0.61256   0.76425
  72. Pa     1.61       0.16101   0.98387   0.20855
  73. Pb     1.54       0.32386   0.32592   0.35729
  74. Pd     1.50       0.75978   0.76818   0.72454
  75. Pm     1.80       0.75978   0.76818   0.72454
  76. Po     1.68       0.75978   0.76818   0.72454
  77. Pr     1.82       0.99130   0.88559   0.02315
  78. Pt     1.50       0.79997   0.77511   0.75068
  79. Pu     1.53       0.36565   0.36432   0.67912
  80. Ra     1.90       0.42959   0.66659   0.34786
  81. Rb     1.47       1.00000   0.00000   0.60000
  82. Re     1.35       0.70294   0.69401   0.55789
  83. Rh     1.45       0.80748   0.82205   0.67068
  84. Ru     1.40       0.81184   0.72113   0.68089
  85. S      1.02       1.00000   0.98071   0.00000
  86. Sb     1.46       0.84627   0.51498   0.31315
  87. Sc     1.44       0.71209   0.38930   0.67279
  88. Se     1.22       0.60420   0.93874   0.06122
  89. Si     1.20       0.10596   0.23226   0.98096
  90. Sm     1.80       0.99042   0.02403   0.49195
  91. Sn     1.46       0.60764   0.56052   0.72926
  92. Sr     1.12       0.00000   1.00000   0.15259
  93. Ta     1.43       0.71952   0.60694   0.33841
  94. Tb     1.76       0.44315   0.01663   0.99782
  95. Tc     1.35       0.80574   0.68699   0.79478
  96. Te     1.47       0.67958   0.63586   0.32038
  97. Th     1.79       0.14893   0.99596   0.47106
  98. Ti     0.47       0.47237   0.79393   1.00000
  99. Tl     1.55       0.58798   0.53854   0.42649
  100. Tm     1.72       0.15904   0.79509   0.98584
  101. U      1.58       0.47774   0.63362   0.66714
  102. V      1.33       0.90000   0.10000   0.00000
  103. W      1.37       0.55616   0.54257   0.50178
  104. Xe     2.18       0.60662   0.63218   0.97305 * not included in CSD
  105. Y      1.78       0.40259   0.59739   0.55813
  106. Yb     1.94       0.15323   0.99165   0.95836
  107. Zn     1.45       0.56123   0.56445   0.50799
  108. Zr     1.56       0.00000   1.00000   0.00000
  109. X      0.01       0.00000   0.00000   0.00000