example1

Summary for example1

Ab Initio structure determination.

Date: Sat 14 February 2026 at 11:27:47 AM

Structure name: example1

Crystallographic Data Cell Parameters: a = 8.862 b = 5.624 c = 10.110 alpha = 90.000 beta = 115.310 gamma = 90.000 Crystal family : Monoclinic Space group (centrosymmetric) : P 21/m Symmetry-operations 1) x , y , z 2) -x , y+1/2, -z 3) -x , -y , -z 4) x , -y+1/2, z Seminvariant condition : g g g Space Group Number = 11 P-lattice: (0,0,0) Allowed origin translations: ( 0 , 0 , 0 ) (1/2, 0 , 0 ) ( 0 ,1/2, 0 ) ( 0 , 0 ,1/2) ( 0 ,1/2,1/2) (1/2, 0 ,1/2) (1/2,1/2, 0 ) (1/2,1/2,1/2) Selected asymmetric unit : 0.000 < x < 1.000 0.000 < y < 0.250 0.000 < z < 1.000 Selected asymmetric unit of the Patterson map : 0.000 < x < 0.500 0.000 < y < 0.500 0.000 < z < 1.000 Unit cell content Atom Symb. Numb. in cell Atom. Numb. Weight Radius Z-eff. Oxygen O 26 8 15.999 0.730 0.618 Aluminium Al 4 13 26.982 1.180 0.844 Silicon Si 6 14 28.086 1.110 0.911 Calcium Ca 4 20 40.078 1.400 1.332 Iron Fe 2 26 55.845 1.170 1.570 Electron scattering factor constants f = sum ( a(i) * (2 + b(i)*s2) / (1 + b(i)*s2)) i=1,5 (I. Lobato and D. Van Dyck, Acta Cryst. (2014). A70, 636-649) a(1) a(2) a(3) a(4) a(5) b(1) b(2) b(3) b(4) b(5) o 0.2994740486E+02 -0.7761013031E+02 0.9988177490E+02 -0.5121269989E+02 0.8196190000E-02 0.1302839875E+01 0.1157941103E+01 0.1009885550E+01 0.9433279634E+00 0.4331976175E-01 al 0.2834095716E+01 -0.4280041218E+01 0.4421916962E+01 -0.3457744792E-01 0.3523859428E-02 0.6662350178E+01 0.5512947440E+00 0.5093289614E+00 0.1117848381E+00 0.1676023565E-01 si 0.2871891499E+01 -0.2061734915E+01 0.2171140194E+01 -0.6630736589E-01 0.3010707209E-02 0.5084870815E+01 0.4291781783E+00 0.3664854467E+00 0.1197106093E+00 0.1439945400E-01 ca 0.2117811584E+02 -0.3390438232E+03 0.3227569580E+03 0.6500776857E-01 0.6558743771E-03 0.6396086216E+01 0.3740247250E+01 0.3648884535E+01 0.9450906515E-01 0.5985205993E-02 fe 0.3798100948E+01 -0.9168935394E+02 0.9144542694E+02 0.2727543376E-01 0.3033798421E-03 0.5317126274E+01 0.1497130990E+01 0.1468092442E+01 0.4272478446E-01 0.3327918472E-02 Density(calc) (Mg/m^3) (g/cm^3) = 3.517 F(000) = 476 Absorpt coefficient mu(mm^-1) = 0.000 Number of atoms in asymmetric unit = 10.50 Equivalent number of equal atoms in primitive cell = 29 Volume per atom = 10.85 Systematically absent reflections: h k l Fobs Sigma(Fobs) 0 1 0 0.000 1.000 0 -1 0 0.000 1.000 0 -3 0 44.350 1.000 0 3 0 0.000 1.000 0 -5 0 0.000 1.000 0 5 0 0.000 1.000 0 -7 0 141.140 1.000 0 7 0 8.090 1.000 2865 input Fobs**2 reflections (8 systematically absent rejected) 24 Fo(s) negative set to 0.0 1024 independent input reflections 11 7 13 maximum h,k,l values 0.4225 maximum s**2 = (sin(theta)/lambda)**2 9.14 - 0.77 resolution range (Angstrom) 0.77 effective resolution (Angstrom) 0.77 experimental resolution (Angstrom) 148396.875 < Fo/sigma(Fo) > 100 Fo/3*sigma(Fo) % 1833 Symmetry equivalent reflections merged: 1002 Total merged reflections: Rint(F) = 14.13% 132 reflections are not in input data Distribution of Rint according to resolution (shell by shell) for merged reflections: Rthr = 30.00%. Angstrom Number Rint No.Rthr Rint up to 10.0 0 ---- 0 ---- 0 ---- 10.0 - 8.0 1 3.00% 1 3.00% 0 ---- 8.0 - 6.0 0 ---- 0 ---- 0 ---- 6.0 - 5.0 1 16.71% 1 16.71% 0 ---- 5.0 - 4.0 5 5.53% 5 5.53% 0 ---- 4.0 - 3.0 10 7.52% 9 6.30% 1 31.30% 3.0 - 2.5 13 7.17% 12 5.72% 1 36.64% 2.5 - 2.0 31 9.99% 30 9.79% 1 36.26% 2.0 - 1.8 22 12.09% 22 12.09% 0 ---- 1.8 - 1.6 38 11.37% 35 9.85% 3 48.46% 1.6 - 1.4 50 11.52% 44 9.33% 6 39.18% 1.4 - 1.3 37 13.64% 33 11.82% 4 37.35% 1.3 - 1.2 69 14.21% 63 12.55% 6 34.25% 1.2 - 1.1 74 15.38% 65 12.04% 9 37.18% 1.1 - 1.0 114 14.28% 97 11.64% 17 38.98% 1.0 - 0.9 165 16.20% 144 13.43% 21 45.69% 0.9 - 0.8 258 15.98% 229 13.20% 29 42.08% 0.8 - 0.7 115 16.46% 99 13.76% 16 46.82% All 1003 14.13% 889 11.86% 114 40.95% Angstrom Number Rint 1) 0.77 - 0.83 200 16.27% 2) 0.83 - 0.92 200 16.46% 3) 0.92 - 1.05 200 15.61% 4) 1.05 - 1.31 200 14.27% 5) 1.33 - 9.14 203 10.89% All 1003 14.13% Distribution of reflections up to 0.77 Ang. Angstrom No. of No. of No. of % of % of resolution expected observed missing completeness obs. obs. F>3sig(F) up to 10.0 0 0 0 0 n.a. n.a. n.a 10.0 - 8.0 2 1 1 50 31.75 n.a. n.a 8.0 - 6.0 1 0 1 0 n.a. n.a. n.a 6.0 - 5.0 1 1 0 100 37.87 n.a. n.a 5.0 - 4.0 7 5 2 71 38.84 n.a. n.a 4.0 - 3.0 12 10 2 83 46.39 n.a. n.a 3.0 - 2.5 17 13 4 76 74.93 n.a. n.a 2.5 - 2.0 36 31 5 86 56.07 n.a. n.a 2.0 - 1.8 24 22 2 92 46.76 n.a. n.a 1.8 - 1.6 46 40 6 87 48.82 n.a. n.a 1.6 - 1.4 61 50 11 82 40.78 n.a. n.a 1.4 - 1.3 41 38 3 93 36.22 n.a. n.a 1.3 - 1.2 79 69 10 87 38.09 n.a. n.a 1.2 - 1.1 83 76 7 92 32.58 n.a. n.a 1.1 - 1.0 130 118 12 91 28.59 n.a. n.a 1.0 - 0.9 188 167 21 89 25.61 n.a. n.a 0.9 - 0.8 296 266 30 90 23.91 n.a. n.a 0.8 - 0.7 132 117 15 89 20.59 n.a. n.a All 1156 1024 132 89 30.63 144.92 100 % of completeness up to 0.77 Ang. resolution = 88.58

Thermal factor B(iso) and scale from Wilson Plot = 0.192 1.000

Solve section Number of Pos. Est. Triplets = 2241 with G > 0.15 Number of Neg. Est. Triplets = 97 with |G| > 0.00 Number of Neg. Est. Quartets = 716 with |G| > 0.20 Solving strategy: small-size structure ( 6-80 atoms in a.u. ) The tangent formula is used to phase the best 197 reflections 100 trials requested and 100 trials stored. They will be used to locate the model on the basis of the early Figure Of Merit (eFOM). ++++++++++++++++++ Final results ++++++++++++++++++ Trial fFom R% Trial fFom R% 5 3.190 25.14 68 3.340 25.16 49 1.665 25.21 88 2.649 25.21 8 3.287 25.26 81 2.793 25.27 58 3.224 25.27 32 3.259 25.28 33 3.281 25.29 64 2.583 25.30 66 3.389 25.31 18 3.434 25.33 45 3.290 25.33 31 3.262 25.33 42 3.514 25.33 63 2.386 25.33 26 3.210 25.33 96 3.490 25.34 61 3.414 25.34 36 3.551 25.34 73 3.479 25.34 20 3.409 25.35 71 3.316 25.35 41 2.648 25.35 47 3.358 25.35 74 3.417 25.35 48 3.412 25.36 46 3.377 25.37 100 3.449 25.37 90 3.156 25.37 24 3.391 25.39 69 3.316 25.39 17 3.413 25.40 51 3.344 25.41 44 3.500 25.41 80 3.409 25.41 77 3.445 25.41 16 3.402 25.41 12 3.360 25.41 79 3.209 25.42 55 3.342 25.42 21 3.381 25.44 22 3.283 25.44 59 3.054 25.44 28 3.192 25.44 39 3.299 25.45 65 3.425 25.45 4 3.467 25.45 29 3.044 25.48 6 3.363 25.50 84 3.289 25.51 10 3.101 25.51 50 3.318 25.54 67 3.349 25.54 13 3.362 25.56 92 3.293 25.56 99 3.456 25.58 23 3.297 25.59 89 2.719 25.66 62 3.562 25.69 19 3.215 25.73 76 3.441 25.76 14 3.300 25.76 56 3.359 25.78 75 3.305 25.79 43 3.465 25.80 53 3.346 25.81 86 3.289 25.85 70 3.416 25.86 15 3.236 25.86 78 3.302 25.86 52 3.294 25.86 94 3.259 25.86 7 3.271 25.88 98 3.284 25.88 72 3.347 25.89 9 3.376 25.89 87 3.346 25.89 97 3.296 25.89 93 3.273 25.89 3 3.348 25.90 25 3.371 25.90 40 3.027 25.91 2 3.540 25.91 34 3.394 25.91 57 3.512 25.91 11 3.400 25.92 35 3.426 25.93 38 3.331 25.95 37 3.543 26.02 91 3.114 26.02 60 3.475 26.02 30 3.207 26.86 85 0.736 34.23 27 2.299 36.08 83 0.940 36.26 1 1.602 36.65 95 1.072 36.71 82 1.400 38.52 54 1.258 40.43 Final R value is 25.14% using 716 reflections

Sat 14 February 2026 at 11:29:31 AM sir ends

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