example2

Summary for example2

Ab Initio structure determination.

Date: Sat 14 February 2026 at 11:31:30 AM

Structure name: example2

Crystallographic Data Cell Parameters: a = 11.989 b = 11.989 c = 11.989 alpha = 90.000 beta = 90.000 gamma = 90.000 Crystal family : Cubic Space group (noncentrosymmetric) : I -4 3 d Symmetry-operations 1) x , y , z 2) -x , -y+1/2, z 3) x , -y , -z+1/2 4) -x+1/2, y , -z 5) z , x , y 6) y , z , x 7) -z , -x+1/2, y 8) -y+1/2, z , -x 9) z , -x , -y+1/2 10) -y , -z+1/2, x 11) -z+1/2, x , -y 12) y , -z , -x+1/2 13) y+1/4, x+1/4, z+1/4 14) -y+3/4, -x+1/4, z+1/4 15) -y+1/4, x+1/4, -z+3/4 16) y+1/4, -x+3/4, -z+1/4 17) x+1/4, z+1/4, y+1/4 18) z+1/4, y+1/4, x+1/4 19) -x+3/4, -z+1/4, y+1/4 20) z+1/4, -y+3/4, -x+1/4 21) -x+1/4, z+1/4, -y+3/4 22) -z+3/4, -y+1/4, x+1/4 23) x+1/4, -z+3/4, -y+1/4 24) -z+1/4, y+1/4, -x+3/4 Seminvariant condition : h k l h+k+l=2n Space Group Number = 220 I-lattice: (0,0,0) + (1/2,1/2,1/2) Allowed origin translations: ( 0 , 0 , 0 ) (1/2,1/2,1/2) Selected asymmetric unit : 0.250 < x < 0.500 0.250 < y < 0.500 0.000 < z < 0.500 2 condition on z(max) z(max) < [ ( 1.00 * x ) + ( 0.00 * y ) + ( 0.00 * z ) + 0.00 ] / 1.00 z(max) < [ ( 0.00 * x ) + ( 1.00 * y ) + ( 0.00 * z ) + 0.00 ] / 1.00 Selected asymmetric unit of the Patterson map : 0.000 < x < 0.500 0.000 < y < 0.500 0.000 < z < 0.250 1 condition on y(max) y(max) < [ ( 1.00 * x ) + ( 0.00 * y ) + ( 0.00 * z ) + 0.00 ] / 1.00 2 condition on z(max) z(max) < [ ( 0.00 * x ) + ( 1.00 * y ) + ( 0.00 * z ) + 0.00 ] / 1.00 z(max) < [ (-1.00 * x ) + ( 0.00 * y ) + ( 0.00 * z ) + 0.50 ] / 1.00 Unit cell content Atom Symb. Numb. in cell Atom. Numb. Weight Radius Z-eff. Oxygen O 144 8 15.999 0.730 0.617 Aluminium Al 96 13 26.982 1.180 0.859 Calcium Ca 28 20 40.078 1.400 1.335 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 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 Density(calc) (Mg/m^3) (g/cm^3) = 5.799 F(000) = 2960 Absorpt coefficient mu(mm^-1) = 0.000 Number of atoms in asymmetric unit = 5.58 Equivalent number of equal atoms in primitive cell = 104 Volume per atom = 6.43 *** Warning: Electron diffraction data: **** sigma(F) values will be recomputed as SQRT(F) Systematically absent reflections: h k l Fobs Sigma(Fobs) -11 -11 0 166.490 ----- -11 0 11 383.120 ----- -9 -9 0 368.120 ----- -9 0 9 297.740 ----- -7 -7 0 298.110 ----- -7 0 7 192.220 ----- -6 -6 6 220.530 ----- -5 -5 0 372.300 ----- -5 0 5 2992.270 ----- -3 -3 0 4126.650 ----- .... and so on 749 input Fobs**2 reflections (41 systematically absent rejected) 228 independent input reflections 20 20 20 maximum h,k,l values 0.8453 maximum s**2 = (sin(theta)/lambda)**2 4.89 - 0.54 resolution range (Angstrom) 0.69 effective resolution (Angstrom) 0.54 experimental resolution (Angstrom) 75912.188 < Fo/sigma(Fo) > 100 Fo/3*sigma(Fo) % 480 Symmetry equivalent reflections merged: 192 Total merged reflections: Rint(F) = 12.89% 286 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 0 ---- 0 ---- 0 ---- 8.0 - 6.0 0 ---- 0 ---- 0 ---- 6.0 - 5.0 0 ---- 0 ---- 0 ---- 5.0 - 4.0 2 13.99% 2 13.99% 0 ---- 4.0 - 3.0 2 14.21% 2 14.21% 0 ---- 3.0 - 2.5 3 6.50% 3 6.50% 0 ---- 2.5 - 2.0 6 10.20% 6 10.20% 0 ---- 2.0 - 1.8 4 4.62% 4 4.62% 0 ---- 1.8 - 1.6 9 9.33% 9 9.33% 0 ---- 1.6 - 1.4 9 9.86% 9 9.86% 0 ---- 1.4 - 1.3 6 10.53% 6 10.53% 0 ---- 1.3 - 1.2 9 11.57% 8 8.81% 1 30.62% 1.2 - 1.1 12 14.81% 10 10.60% 2 32.86% 1.1 - 1.0 15 17.37% 14 15.73% 1 45.45% 1.0 - 0.9 23 15.82% 20 9.85% 3 41.08% 0.9 - 0.8 36 13.27% 33 11.40% 3 37.81% 0.8 - 0.7 31 18.61% 27 15.07% 4 44.34% 0.7 - 0.6 24 18.06% 21 14.59% 3 52.61% 0.6 - 0.5 2 10.18% 2 10.18% 0 ---- All 193 12.89% 176 11.09% 17 39.56% Angstrom Number Rint 1) 0.54 - 0.75 38 17.85% 2) 0.75 - 0.85 38 16.07% 3) 0.85 - 0.99 38 14.15% 4) 1.00 - 1.29 38 15.14% 5) 1.31 - 4.89 41 9.65% All 193 12.89% Distribution of reflections up to 0.54 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 0 0 0 0 n.a. n.a. n.a 8.0 - 6.0 0 0 0 0 n.a. n.a. n.a 6.0 - 5.0 0 0 0 0 n.a. n.a. n.a 5.0 - 4.0 2 2 0 100 94.19 1180.91 100 4.0 - 3.0 2 2 0 100 94.42 1635.83 100 3.0 - 2.5 3 3 0 100 172.02 1225.28 100 2.5 - 2.0 6 6 0 100 84.67 888.03 100 2.0 - 1.8 4 4 0 100 81.34 898.12 100 1.8 - 1.6 9 9 0 100 85.65 871.82 100 1.6 - 1.4 9 9 0 100 60.83 343.53 100 1.4 - 1.3 7 6 1 86 77.33 993.59 100 1.3 - 1.2 12 9 3 75 61.81 446.31 100 1.2 - 1.1 15 12 3 80 51.01 335.93 100 1.1 - 1.0 20 15 5 75 56.84 484.90 100 1.0 - 0.9 32 23 9 72 36.67 279.55 100 0.9 - 0.8 50 36 14 72 38.41 294.89 100 0.8 - 0.7 79 42 37 53 29.72 123.29 100 0.7 - 0.6 139 42 97 30 26.87 70.93 100 0.6 - 0.5 125 8 117 6 23.57 32.26 100 All 514 228 286 44 45.27 332.95 100 % of completeness up to 0.54 Ang. resolution = 44.36

Thermal factor B(iso) and scale from Wilson Plot = 0.224 1.000

Solve section Number of Pos. Est. Triplets = 1482 with G > 0.45 Solving strategy: small-size structure ( 6-80 atoms in a.u. ) The tangent formula is used to phase the best 175 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% 76 1.251 20.87 30 1.177 22.36 44 1.176 22.45 6 0.988 23.29 40 1.107 23.48 72 1.037 23.90 4 0.653 24.05 53 0.471 24.10 99 0.870 24.18 70 1.067 24.25 64 0.885 24.32 34 1.200 24.38 61 1.313 24.38 31 1.081 24.53 22 1.214 24.56 2 0.903 25.14 49 0.742 25.21 13 0.852 25.42 12 1.174 25.43 96 0.726 25.44 5 1.087 25.51 77 0.922 25.54 37 0.907 25.56 18 0.839 25.56 54 1.008 25.64 21 1.059 25.67 98 0.740 25.75 10 0.729 25.83 57 0.525 26.03 89 0.814 26.28 79 0.513 26.43 93 1.072 26.46 69 0.950 26.51 51 0.657 26.52 56 0.962 26.62 90 1.381 26.97 15 0.780 27.17 66 0.920 27.42 81 0.792 27.43 19 1.135 27.48 88 0.696 27.51 95 1.024 27.54 9 0.795 27.56 3 0.983 27.68 82 1.254 27.70 74 0.895 27.76 29 1.263 27.86 94 0.907 28.18 43 0.715 28.22 71 1.000 28.23 50 0.773 28.27 85 1.010 28.32 42 0.495 28.34 62 0.872 28.39 1 0.983 28.41 87 0.855 28.65 65 1.033 28.69 27 0.797 28.70 20 1.009 28.70 78 0.714 28.71 32 0.708 28.83 33 0.608 28.84 59 1.006 28.99 73 0.800 29.03 38 0.953 29.16 36 0.972 29.17 16 0.749 29.18 92 0.636 29.22 52 1.120 29.29 25 0.860 29.57 47 0.928 29.72 84 0.806 29.76 55 0.573 29.78 39 0.786 29.80 7 0.813 29.82 41 0.927 29.88 46 1.099 29.90 91 0.586 30.00 83 0.749 30.01 80 1.125 30.07 26 0.424 30.13 11 0.961 30.33 8 0.919 30.55 86 0.930 30.65 23 0.508 30.72 24 0.967 30.77 48 0.719 30.78 75 0.948 31.07 45 0.954 31.51 67 1.135 31.52 58 1.050 32.11 68 0.899 32.13 100 0.854 32.29 28 0.470 32.37 35 1.448 32.59 97 0.514 32.64 17 0.680 32.84 14 0.669 33.34 63 1.005 34.44 60 0.804 34.49 Final R value is 20.87% using 167 reflections

Sat 14 February 2026 at 11:33:20 AM sir ends

example2_40.res

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