************************************************************** Superflip Version: 03/16/09 15:32 Palatinus, L. & Chapuis, G.(2007): J. Appl. Cryst. 40, 786-790 http://superspace.epfl.ch/superflip ************************************************************** ----------------------------------------------- Start of the calculation: 23.DEC 2010, 19:01:23 ----------------------------------------------- ################################################################### # Following data were read from the input file or set as default: # ################################################################### Job title: 2010sl0006a ------------------------ Information about files: ------------------------ Name of the input file: superflip.input Density will be writen in xplor format to file superflip.xplor Warning: If the outputfile exists, it will be overwritten by the new density. Logfile will contain only basic information about the calculation. Logfile will contain information about the data coverage. ----------------------------- Crystallographic information: ----------------------------- Superspace dimension: 3 Dimension of the physical space: 3 Direct cell parameters: 6.4649 7.6187 21.2897 90.0000 90.0000 90.0000 Volume: 1048.60571 Reciprocal cell parameters: 0.1547 0.1313 0.0470 90.0000 90.0000 90.0000 Volume: 0.00095 Wilson plot will be based on this composition: C52H20N4F16 4 symmetry operations found, their list follows: 1: 1 0 0 0.0000 2: -1 0 0 0.5000 3: -1 0 0 0.0000 0 1 0 0.0000 0 -1 0 0.0000 0 1 0 0.5000 0 0 1 0.0000 0 0 1 0.5000 0 0 -1 0.5000 4: 1 0 0 0.5000 0 -1 0 0.5000 0 0 -1 0.0000 The structure is non-centrosymmetric. -------------------------- Settings of the algorithm: -------------------------- Number of voxels: 20 24 60 Total: 28800 Number of voxels for polishing: 36 40 108 Total: 155520 The density modification method will be charge flipping. Delta will be determined automatically. The iteration will be stopped when the convergence is detected or after 10000 cycles. After the regular iteration 5 cycles of "density polishing" will be applied. The random number generator will be initialized automatically. The whole calculation will be repeated 1times. Random initial phases will be assigned to the structure factors. Isotropic Debye-Waller factor: 2.500 Proportion of reflections to be treated as weak: 0.200 All reflections with sin(th)/lambda < 0.400 not present in the input data set will be treated a missing. The amplitudes of the missing reflections will be left unconstrained. The resulting density will be shifted and averaged according to the symmetry operations given above. Following symmetry operations will be used to locate the origin of symmetry: 2 3 ################################## # Information about reflections: # ################################## Number of reflections in the input file: 10253 ------------------------- Averaging of reflections: ------------------------- Redundancy : 7.135 Rint :11.212 Info: 20 reflections found that are extinct according to the symmetry. These reflections will be used in the calculation. Maximum indices in expanded reflection set: 8 9 27 Number of reflections treated as missing: 10 ------------ Wilson Plot: ------------ circles: /SUM(f^2) dots : linear fit y = -2.9399 + -4.232 * [sin(theta)/lambda]^2 0.05154-| o -| o o Scale^2 -| . o . -| . o -| o o . 0.03220-| o o . o o o -| o . . . o o o -| o o . o o -| o . . o -| o o . . 0.02012-| . . -| . . o -| . . -| o . . -| o o . 0.01257-| o o o o . -| o o . . -| o . . -| o o o o o o -| o . 0.00785-| o o I-------------------I-------------------I-------------------I-------------------I---------- 0.00 0.10 0.20 0.30 0.40 [sin(theta)/lambda]^2 Scale (F_obs = K * F_abs): 0.230 Biso: 2.116 ---------------------------------------------------------- Coverage statistics of the expanded reflections by shells: ---------------------------------------------------------- Resolution (sin(th)/l): 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 Resolution (d_min): 10.000 5.000 3.333 2.500 2.000 1.667 1.429 1.250 Obs. refl. in shell: 0 10 48 97 150 232 317 380 Total refl. in shell: 2 18 48 97 150 232 317 380 Coverage in shell: 0.0% 55.6% 100.0% 100.0% 100.0% 100.0% 100.0% 100.0% Commulative coverage: 0.0% 50.0% 85.3% 93.9% 96.8% 98.2% 98.8% 99.2% Resolution (sin(th)/l): 0.450 0.500 0.550 0.600 0.650 0.652 Resolution (d_min): 1.111 1.000 0.909 0.833 0.769 0.767 Obs. refl. in shell: 528 649 776 916 1069 8 Total refl. in shell: 528 649 776 916 1085 50 Coverage in shell: 100.0% 100.0% 100.0% 100.0% 98.5% 16.0% Commulative coverage: 99.4% 99.6% 99.7% 99.8% 99.5% 98.7% ############# # Iteration # ############# Estimated delta: 0.4715 Random seed: 190123600 Searching for a proper delta: Current delta = 0.47151 (k_ed = 1.00000) Total/flipped ratio = 1.245. Increasing delta. Current delta = 0.50451 (k_ed = 1.07000) Total/flipped ratio = 1.036. Increasing delta. Current delta = 0.53983 (k_ed = 1.14490) Total/flipped ratio = 0.837. Criterion for delta fulfilled, continuing iteration. 20 R: 49.604 Charge: 148.54 Peaks: 1.25 Score: --- 30 R: 50.116 Charge: 142.51 Peaks: 1.32 Score: --- 40 R: 48.924 Charge: 140.01 Peaks: 1.40 Score: --- 50 R: 48.470 Charge: 136.78 Peaks: 1.48 Score: --- 60 R: 48.330 Charge: 137.34 Peaks: 1.53 Score: --- 70 R: 48.296 Charge: 137.46 Peaks: 1.48 Score: --- 80 R: 47.863 Charge: 136.38 Peaks: 1.49 Score: --- 90 R: 47.689 Charge: 132.34 Peaks: 1.69 Score: --- 100 R: 43.653 Charge: 119.04 Peaks: 1.85 Score: --- Calculation successfully converged after 157 cycles. Last iteration record: 157 R: 25.139 Charge: 92.55 Peaks: 2.22 Score: 4.16 5 cycles of noise suppression follow: 5 R: 21.834 Charge: 0.00 Peaks: 2.99 ##################################### # Checking the density for symmetry # ##################################### Symmetry operations compatible with the lattice and centering: Symmetry operation agreement factor 2_1(1,0,0): 1/2+x1 -x2 -x3 0.272 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 2_1(0,1,0): -x1 1/2+x2 -x3 0.312 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 2_1(0,0,1): -x1 -x2 1/2+x3 0.338 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX m(1,0,0): -x1 x2 x3 72.691 XXXXXXXXXXXXXX -1: -x1 -x2 -x3 72.751 XXXXXXXXXXXXXX n(0,0,1): 1/2+x1 1/2+x2 -x3 73.027 XXXXXXXXXXXXX c(0,1,0): x1 -x2 1/2+x3 73.272 XXXXXXXXXXXXX b(0,0,1): x1 1/2+x2 -x3 81.199 XXXXXXXXX m(0,1,0): x1 -x2 x3 82.289 XXXXXXXXX c(1,0,0): -x1 x2 1/2+x3 82.758 XXXXXXXXX 2(1,0,0): x1 -x2 -x3 86.084 XXXXXXX m(0,0,1): x1 x2 -x3 86.396 XXXXXXX n(0,1,0): 1/2+x1 -x2 1/2+x3 86.736 XXXXXXX 2(0,1,0): -x1 x2 -x3 86.762 XXXXXXX b(1,0,0): -x1 1/2+x2 x3 87.027 XXXXXX a(0,0,1): 1/2+x1 x2 -x3 91.701 XXXX n(1,0,0): -x1 1/2+x2 1/2+x3 92.210 XXXX 2(0,0,1): -x1 -x2 x3 95.803 XX a(0,1,0): 1/2+x1 -x2 x3 98.329 X ------------------------------------------------- Space group derived from the symmetry operations: ------------------------------------------------- Symmetry operations: 1: x1 x2 x3 2_1(1,0,0): 1/2+x1 -x2 -x3 2_1(0,1,0): -x1 1/2+x2 1/2-x3 2_1(0,0,1): 1/2-x1 1/2-x2 1/2+x3 ------------------------------------- Tentative space group symbol: P212121 ------------------------------------- ############################################ # Search for the origin of the space group # ############################################ Position of the origin in the CF map: 0.8591 0.8909 0.9242 Agreement factors of individual generators: Number smb agreement 2 21 0.34 3 21 0.31 Overall agreement factor: 0.31 You can obtain more information about the reconstructed reflection phases by using 'expandedlog yes'. Current FOM is the best until now. Saving the density. Properties of the saved density: Run Rvalue Peaks Symm. Der.SG 1 21.83 2.99 0.31 P212121 Electron density written to file superflip.xplor Last run from 1 completed. Summary of all runs: Number of attempts : 1 Maximum cycles : 10000 Number of successes : 1 Success rate [%] : 100.0 Mean cycles per convergence(beta): 157 95% confidence interval for beta : 43 - 6201 95% confidence interval for SR : 0.80 - 1.00 --------------------------------------------- End of the calculation: 23.DEC 2010, 19:01:25 --------------------------------------------- Superflip version: 03/16/09 15:32