++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION - Version 2014/2 + + Copyright(C) 2014 Bruker-AXS All Rights Reserved + + rudi006_0m started at 15:11:01 on 30-Apr-2026 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 15.452 15.929 16.425 106.00 114.90 105.72 109937 Reflections read from file rudi006_0m.hkl; mean (I/sigma) = 10.62 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 55022 54940 55434 54991 82698 73355 73210 109937 N (int>3sigma) = 0 47529 47236 46707 47216 70736 63084 63160 94405 Mean intensity = 0.0 15.4 15.9 11.7 16.1 14.3 15.9 16.1 16.0 Mean int/sigma = 0.0 10.6 10.6 10.0 10.6 10.4 10.6 10.7 10.6 Lattice type: P chosen Volume: 3159.00 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 15.452 15.929 16.425 106.00 114.90 105.72 Niggli form: a.a = 238.75 b.b = 253.73 c.c = 269.79 b.c = -72.11 a.c = -106.84 a.b = -66.67 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 15.452 15.929 16.425 106.00 114.90 105.72 Volume: 3159.00 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Current cell not changed ------------------------------------------------------------------------------- TOLERANCES CHANGED Maximum deviation (deg.) in higher symmetry cell search = 1.000 Threshold (deg.) for terminating search = 0.050 R(int) maximum for terminating cell search = 0.120 R(int) maximum for space group determination = 0.300 Minimum number of data in group for syst. absence test = 5 Maximum mean I/sigma(I) for systematic absences = 2.562 Minimum I/sigma gap between absences and rest = 2.124 ------------------------------------------------------------------------------- Current dataset is # 1 rudi006_0m.hkl ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 15.452 15.929 16.425 106.00 114.90 105.72 Niggli form: a.a = 238.75 b.b = 253.73 c.c = 269.79 b.c = -72.11 a.c = -106.84 a.b = -66.67 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 15.452 15.929 16.425 106.00 114.90 105.72 Volume: 3159.00 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 55022 54940 55434 54991 82698 73355 73210 109937 N (int>3sigma) = 0 47529 47236 46707 47216 70736 63084 63160 94405 Mean intensity = 0.0 15.4 15.9 11.7 16.1 14.3 15.9 16.1 16.0 Mean int/sigma = 0.0 10.6 10.6 10.0 10.6 10.4 10.6 10.7 10.6 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.955 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P-1 # 2 centro 1 8646 0.000 0 0.0 / 10.6 0.97 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 10.6 5.89 Option [A] chosen ------------------------------------------------------------------------------- TOLERANCES CHANGED Maximum deviation (deg.) in higher symmetry cell search = 1.000 Threshold (deg.) for terminating search = 0.050 R(int) maximum for terminating cell search = 0.120 R(int) maximum for space group determination = 0.300 Minimum number of data in group for syst. absence test = 5 Maximum mean I/sigma(I) for systematic absences = 2.562 Minimum I/sigma gap between absences and rest = 2.124 ------------------------------------------------------------------------------- Current dataset is # 1 rudi006_0m.hkl ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 rudi006_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge Rsigma Inf - 3.23 192 192 100.0 9.88 34.53 46.57 0.0488 0.0219 3.23 - 2.18 448 448 100.0 14.11 49.76 53.94 0.0468 0.0175 2.18 - 1.73 634 634 100.0 14.45 28.21 51.16 0.0446 0.0164 1.73 - 1.51 651 651 100.0 13.93 25.24 48.10 0.0448 0.0169 1.51 - 1.37 643 643 100.0 13.25 22.38 44.43 0.0447 0.0177 1.37 - 1.27 660 660 100.0 12.68 17.81 40.72 0.0467 0.0187 1.27 - 1.20 598 598 100.0 11.98 14.18 38.16 0.0485 0.0200 1.20 - 1.14 641 641 100.0 11.62 13.11 35.40 0.0513 0.0208 1.14 - 1.09 634 634 100.0 10.69 14.22 33.78 0.0552 0.0218 1.09 - 1.05 626 626 100.0 10.54 11.71 33.02 0.0551 0.0225 1.05 - 1.01 699 699 100.0 9.49 8.43 27.56 0.0637 0.0262 1.01 - 0.98 610 610 100.0 8.87 9.61 27.28 0.0624 0.0262 0.98 - 0.95 685 685 100.0 8.41 8.05 25.88 0.0652 0.0281 0.95 - 0.92 770 770 100.0 7.48 7.82 23.67 0.0710 0.0309 0.92 - 0.90 576 576 100.0 6.79 7.45 22.02 0.0752 0.0331 0.90 - 0.88 638 638 100.0 5.71 6.68 19.41 0.0783 0.0388 0.88 - 0.86 669 678 98.7 3.34 5.94 15.76 0.0636 0.0486 0.86 - 0.84 766 782 98.0 2.73 6.63 14.99 0.0587 0.0529 0.84 - 0.83 390 400 97.5 2.43 5.20 13.25 0.0596 0.0603 0.83 - 0.81 811 870 93.2 1.82 4.85 11.02 0.0539 0.0704 0.81 - 0.80 364 509 71.5 1.06 4.55 9.55 0.0635 0.0861 ------------------------------------------------------------------------------ 0.90 - 0.80 3638 3877 93.8 2.87 5.76 14.29 0.0670 0.0559 Inf - 0.80 12705 12944 98.2 8.49 13.47 29.63 0.0504 0.0248 Merged [A], lowest resolution = 13.72 Angstroms ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 rudi006_0m.hkl Resolution #Data #Theory %Comp Redundancy Rrim Rpim Inf - 3.23 192 192 100.00 9.88 0.0520 0.0173 3.23 - 2.18 448 448 100.00 14.11 0.0489 0.0139 2.18 - 1.73 634 634 100.00 14.45 0.0463 0.0124 1.73 - 1.51 651 651 100.00 13.93 0.0465 0.0127 1.51 - 1.37 643 643 100.00 13.25 0.0465 0.0130 1.37 - 1.27 660 660 100.00 12.68 0.0488 0.0139 1.27 - 1.20 598 598 100.00 11.98 0.0507 0.0148 1.20 - 1.14 641 641 100.00 11.62 0.0537 0.0160 1.14 - 1.09 634 634 100.00 10.69 0.0581 0.0181 1.09 - 1.05 626 626 100.00 10.54 0.0581 0.0182 1.05 - 1.01 699 699 100.00 9.49 0.0675 0.0221 1.01 - 0.98 610 610 100.00 8.87 0.0665 0.0226 0.98 - 0.95 685 685 100.00 8.41 0.0696 0.0244 0.95 - 0.92 770 770 100.00 7.48 0.0766 0.0284 0.92 - 0.90 576 576 100.00 6.79 0.0817 0.0317 0.90 - 0.88 638 638 100.00 5.71 0.0868 0.0368 0.88 - 0.86 669 678 98.67 3.34 0.0751 0.0391 0.86 - 0.84 766 782 97.95 2.73 0.0723 0.0415 0.84 - 0.83 390 400 97.50 2.43 0.0738 0.0429 0.83 - 0.81 811 870 93.22 1.82 0.0697 0.0437 0.81 - 0.80 364 509 71.51 1.06 0.0851 0.0562 -------------------------------------------------------- 0.90 - 0.80 3638 3877 93.84 2.87 0.0786 0.0398 Inf - 0.80 12705 12944 98.15 8.49 0.0531 0.0164 Merged [P], lowest resolution = 13.72 Angstroms ------------------------------------------------------------------------------- Current dataset is # 1 rudi006_0m.hkl ------------------------------------------------------------------------------- Current dataset is # 1 rudi006_0m.hkl ------------------------------------------------------------------------------- Current dataset is # 1 rudi006_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H24 B11 Cl11 In Formula weight = 768.02 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.615, non-H atomic volume = 23.9 and following cell contents and analysis: C 40.00 15.64 % H 96.00 3.15 % B 44.00 15.48 % Cl 44.00 50.78 % In 4.00 14.95 % F(000) = 1500.0 Cu-K(alpha) radiation Mu (mm-1) = 14.56 ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H24 B11 Cl11 In Formula weight = 768.02 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.615, non-H atomic volume = 23.9 and following cell contents and analysis: C 40.00 15.64 % H 96.00 3.15 % B 44.00 15.48 % Cl 44.00 50.78 % In 4.00 14.95 % F(000) = 1500.0 Cu-K(alpha) radiation Mu (mm-1) = 14.56 ------------------------------------------------------------------------------- File rudi006.ins set up as follows: TITL rudi006 in P-1 CELL 1.54178 15.45160 15.92890 16.42520 105.9974 114.8967 105.7155 ZERR 4.00 0.00050 0.00050 0.00060 0.0012 0.0010 0.0012 LATT 1 SFAC C H B CL IN UNIT 40 96 44 44 4 TEMP -173.150 SIZE 0.132 0.186 0.236 TREF HKLF 4 END 109937 Reflections written to new reflection file rudi006.hkl -------------------------------------------------------------------------------