Dear Armel, Feb 20 2004 Thank you for your message. I apologize for having stopped participating P.S. After a long pause having looked on your site with current Round Robin results, I was intrigued by the failure of tries to index data 11. First, I indexed data 12 (the first one) - results are attached. Then I tried to index data 11 - failure. I decided to use multi-phase indexing = 1st monoclinic with the fixed results from data 12; second - a monoclinic with a large volume, because it is quite obvious that reflections 13 an 14 are wrong. Results are attached. Of course, I am not sure that the results obtained have any crystallographic meaning. Besides, one should take not monoclinic but a triclinic one for the background, but this needs time and patience, and now I have neither. But later I am going to play with data 11 more. With the best regards, Victor. *************************** UP 12 (11, 2 part) * Phase 1 Minimizer = 0.000000 symmetry= monoclinic Chi2/df = 1.38 Dif(A) = 0.00231 Phase No 1 Vol= 1040.85 A = 7.1535 +- 0.0039 B = 16.4213 +- 0.0079 C = 11.0304 +- 0.0064 alpha = 90.00 +- 0.00 beta = 126.56 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular unit cell. Vol= 1040.8 7.1535 16.4213 8.8798 90.00 93.77 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 1 0 2 0 8.21189 8.21063 -0.00126 0.1 2 -1 1 1 6.54300 6.54632 0.00332 0.3 3 0 2 1 6.02503 6.02247 -0.00256 0.8 4 1 0 0 5.74973 5.74631 -0.00342 1.2 5 -1 1 0 5.42166 5.42382 0.00216 0.3 6 -1 2 1 5.38340 5.38694 0.00354 1.1 7 -1 1 2 5.11797 5.11971 0.00174 0.3 8 -1 2 0 4.70937 4.70787 -0.00150 0.9 9 -1 2 2 4.50305 4.50485 0.00180 0.2 10 0 0 2 4.42900 4.43028 0.00128 6.1 11 0 1 2 4.27682 4.27735 0.00053 0.8 12 0 4 0 4.10301 4.10531 0.00230 0.7 13 -1 3 0 3.96332 3.96338 0.00006 0.0 14 0 2 2 3.89913 3.89891 -0.00022 0.0 15 -1 3 2 3.83862 3.83995 0.00133 0.1 16 1 1 1 3.77803 3.77625 -0.00178 0.2 17 0 4 1 3.72444 3.72492 0.00048 0.1 18 -1 4 1 3.56314 3.55872 -0.00442 6.4 19 1 2 1 3.50843 3.50821 -0.00022 0.0 20 -2 1 2 3.48368 3.48760 0.00392 0.7 21 -1 2 3 3.34175 3.34137 -0.00038 0.0 22 -1 4 2 3.26492 3.26551 0.00059 0.2 23 -2 0 3 3.25188 3.23760 -0.01428 7.7 24 1 3 1 3.16705 3.16556 -0.00149 0.3 25 -1 3 3 3.04109 3.04136 0.00027 0.0 26 -2 2 3 3.01202 3.01190 -0.00012 0.0 27 -2 3 2 2.98982 2.98965 -0.00017 0.0 28 0 1 3 2.90641 2.90688 0.00047 0.0 29 -2 3 1 2.87896 2.88123 0.00227 0.5 30 -1 5 0 2.85138 2.85139 0.00001 0.0 31 1 4 1 2.82083 2.81996 -0.00087 0.1 32 1 0 2 2.79615 2.79482 -0.00133 0.1 33 -1 4 3 2.73596 2.73109 -0.00487 6.3 34 -2 2 0 2.71319 2.71191 -0.00128 0.0 35 -2 4 2 2.69156 2.69347 0.00191 0.3 36 -1 0 4 2.66721 2.66786 0.00065 0.1 37 1 2 2 2.64791 2.64574 -0.00217 0.7 38 -2 4 1 2.61426 2.61337 -0.00089 0.2 39 0 3 3 2.59953 2.59928 -0.00025 0.0 40 -2 2 4 2.55647 2.55985 0.00338 0.9 41 1 3 2 2.47079 2.48913 0.01834 7.3 42 -1 5 3 2.44281 2.44380 0.00099 0.1 43 2 1 1 2.32872 2.32889 0.00017 0.0 44 1 4 2 2.31106 2.31027 -0.00079 0.0 45 2 2 1 2.26728 2.26166 -0.00562 1.6 46 -2 4 4 2.25645 2.25242 -0.00403 0.4 Average d - d_calc (A) = 0.00229 Max d - d_calc (A) = 0.01834 Average exp_error (A) = 0.00360 N(d-visible) / N(d_exp) = 81 / 46 ***************** Chi2/df = 0.09 Dif(A) = 0.00638 Phase No 1 Vol= 1040.85 A = 7.1535 +- 0.0000 B = 16.4213 +- 0.0000 C = 8.8798 +- 0.0000 alpha = 90.00 +- 0.00 beta = 93.77 +- 0.00 gamma = 90.00 +- 0.00 Phase No 2 Vol= 2570.08 A = 14.5143 +- 0.0339 B = 13.1709 +- 0.0311 C = 13.7824 +- 0.0393 alpha = 90.00 +- 0.00 beta = 102.72 +- 0.31 gamma = 90.00 +- 0.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 5 -1 1 0 1 6.52020 6.54631 0.02611 1.1 8 -1 0 1 1 5.71660 5.74631 0.02971 3.5 9 -1 2 0 1 5.36260 5.38693 0.02433 2.2 Average d - d_calc (A) = 0.02672 ( Bad !) Max d - d_calc (A) = 0.02971 Average exp_error (A) = 0.03469 N(d-visible) / N(d_exp) = 34 / 35 Phase 2 1 1 0 0 2 14.16360 14.15820 -0.00540 0.0 2 0 1 0 2 13.17260 13.17088 -0.00172 0.0 3 0 1 1 2 9.40820 9.40839 0.00019 0.0 4 0 0 2 2 6.72230 6.72214 -0.00016 0.0 6 -2 1 1 2 6.11690 6.12843 0.01153 0.1 7 -1 1 2 2 5.95340 5.94886 -0.00454 0.0 10 -2 1 2 2 5.08770 5.09004 0.00234 0.0 11 -3 0 1 2 4.78810 4.79511 0.00701 0.0 12 -1 2 2 2 4.68780 4.68543 -0.00237 0.1 13 0 0 3 2 4.48150 4.48142 -0.00008 0.0 14 2 0 2 2 4.40670 4.41352 0.00682 0.3 15 1 2 2 2 4.26030 4.27166 0.01136 1.2 16 -1 3 1 2 4.06750 4.07943 0.01193 0.0 17 3 1 1 2 3.98110 3.97986 -0.00124 0.0 18 1 3 1 2 3.94450 3.93093 -0.01357 0.4 19 -3 2 0 2 3.82570 3.83606 0.01036 0.0 20 -1 2 3 2 3.75720 3.75555 -0.00165 0.0 21 -2 3 1 2 3.71080 3.70771 -0.00309 0.0 22 -3 1 3 2 3.54910 3.54355 -0.00555 0.2 23 -1 0 4 2 3.44780 3.44505 -0.00275 0.0 24 0 0 4 2 3.35590 3.36107 0.00517 0.0 25 4 0 1 2 3.25380 3.25123 -0.00257 0.1 26 4 1 1 2 3.15670 3.15648 -0.00022 0.0 27 1 0 4 2 3.12100 3.11950 -0.00150 0.0 28 2 2 3 2 3.05820 3.06161 0.00341 0.0 29 3 3 1 2 3.02380 3.02543 0.00163 0.0 30 -3 1 4 2 2.99900 2.99574 -0.00326 0.0 31 -2 2 4 2 2.97850 2.97443 -0.00407 0.0 32 4 2 1 2 2.92800 2.91530 -0.01270 0.0 33 3 1 3 2 2.86930 2.87156 0.00226 0.0 34 -5 0 2 2 2.84350 2.84306 -0.00044 0.0 35 2 0 4 2 2.80870 2.80629 -0.00241 0.0 Average d - d_calc (A) = 0.00448 Max d - d_calc (A) = 0.01357 Average exp_error (A) = 0.03469 N(d-visible) / N(d_exp) = 49 / 35