++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION - Version 2014/2 + + Copyright(C) 2014 Bruker-AXS All Rights Reserved + + rudi003_0m started at 16:46:52 on 08-Apr-2026 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 12.161 12.790 17.591 94.76 92.16 112.20 82177 Reflections read from file rudi003_0m.hkl; mean (I/sigma) = 10.24 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 41079 41068 41009 41091 61578 54871 54846 82177 N (int>3sigma) = 0 33212 33288 32832 33213 49666 44491 44317 66497 Mean intensity = 0.0 28.7 29.1 29.2 28.7 29.0 28.6 28.3 28.6 Mean int/sigma = 0.0 10.2 10.3 10.2 10.2 10.3 10.3 10.3 10.3 Lattice type: P chosen Volume: 2517.29 ------------------------------------------------------------------------------- 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: 12.161 12.790 17.591 94.76 92.16 112.20 Niggli form: a.a = 147.88 b.b = 163.57 c.c = 309.44 b.c = -18.67 a.c = -8.07 a.b = -58.77 ------------------------------------------------------------------------------- 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: 12.161 12.790 17.591 94.76 92.16 112.20 Volume: 2517.29 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 = 2.524 Minimum I/sigma gap between absences and rest = 2.048 ------------------------------------------------------------------------------- Current dataset is # 1 rudi003_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: 12.161 12.790 17.591 94.76 92.16 112.20 Niggli form: a.a = 147.88 b.b = 163.57 c.c = 309.44 b.c = -18.67 a.c = -8.07 a.b = -58.77 ------------------------------------------------------------------------------- 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: 12.161 12.790 17.591 94.76 92.16 112.20 Volume: 2517.29 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 41079 41068 41009 41091 61578 54871 54846 82177 N (int>3sigma) = 0 33212 33288 32832 33213 49666 44491 44317 66497 Mean intensity = 0.0 28.7 29.1 29.2 28.7 29.0 28.6 28.3 28.6 Mean int/sigma = 0.0 10.2 10.3 10.2 10.2 10.3 10.3 10.3 10.3 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.929 [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 / 10.3 1.14 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 10.3 4.83 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 = 2.524 Minimum I/sigma gap between absences and rest = 2.048 ------------------------------------------------------------------------------- Current dataset is # 1 rudi003_0m.hkl ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 rudi003_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge Rsigma Inf - 3.26 153 153 100.0 9.54 75.94 53.64 0.0386 0.0178 3.26 - 2.19 355 355 100.0 13.88 92.60 59.16 0.0377 0.0144 2.19 - 1.72 522 522 100.0 13.85 47.51 52.98 0.0377 0.0148 1.72 - 1.51 502 502 100.0 13.32 44.73 48.53 0.0402 0.0155 1.51 - 1.37 521 521 100.0 12.45 36.80 44.05 0.0435 0.0170 1.37 - 1.27 522 522 100.0 11.54 30.29 38.50 0.0478 0.0189 1.27 - 1.20 478 478 100.0 11.07 21.17 33.16 0.0563 0.0216 1.20 - 1.14 513 513 100.0 10.71 25.35 33.41 0.0525 0.0213 1.14 - 1.09 499 499 100.0 9.51 23.90 29.41 0.0584 0.0237 1.09 - 1.05 495 495 100.0 9.85 16.43 27.12 0.0626 0.0263 1.05 - 1.01 548 548 100.0 8.55 16.87 23.80 0.0682 0.0291 1.01 - 0.98 489 489 100.0 8.30 13.29 21.80 0.0777 0.0330 0.98 - 0.95 554 554 100.0 7.79 13.37 21.99 0.0716 0.0333 0.95 - 0.92 609 609 100.0 6.99 12.92 19.47 0.0861 0.0373 0.92 - 0.90 487 487 100.0 6.32 10.87 16.18 0.1109 0.0451 0.90 - 0.88 497 498 99.8 5.19 10.72 15.79 0.1016 0.0481 0.88 - 0.86 532 543 98.0 3.21 9.39 13.19 0.0749 0.0586 0.86 - 0.84 583 605 96.4 2.78 10.00 12.96 0.0803 0.0608 0.84 - 0.83 330 339 97.3 2.44 8.46 10.86 0.0778 0.0710 0.83 - 0.81 641 674 95.1 1.88 7.73 9.47 0.0797 0.0847 0.81 - 0.80 300 406 73.9 1.13 5.69 6.89 0.0820 0.1192 ------------------------------------------------------------------------------ 0.90 - 0.80 2883 3065 94.1 2.79 8.88 11.84 0.0866 0.0673 Inf - 0.80 10130 10312 98.2 7.97 22.89 27.16 0.0492 0.0259 Merged [A], lowest resolution = 17.48 Angstroms ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 rudi003_0m.hkl Resolution #Data #Theory %Comp Redundancy Rrim Rpim Inf - 3.26 153 153 100.00 9.54 0.0409 0.0133 3.26 - 2.19 355 355 100.00 13.88 0.0392 0.0109 2.19 - 1.72 522 522 100.00 13.85 0.0391 0.0105 1.72 - 1.51 502 502 100.00 13.32 0.0418 0.0114 1.51 - 1.37 521 521 100.00 12.45 0.0454 0.0129 1.37 - 1.27 522 522 100.00 11.54 0.0501 0.0148 1.27 - 1.20 478 478 100.00 11.07 0.0591 0.0178 1.20 - 1.14 513 513 100.00 10.71 0.0551 0.0169 1.14 - 1.09 499 499 100.00 9.51 0.0619 0.0203 1.09 - 1.05 495 495 100.00 9.85 0.0661 0.0211 1.05 - 1.01 548 548 100.00 8.55 0.0727 0.0250 1.01 - 0.98 489 489 100.00 8.30 0.0830 0.0288 0.98 - 0.95 554 554 100.00 7.79 0.0767 0.0273 0.95 - 0.92 609 609 100.00 6.99 0.0933 0.0356 0.92 - 0.90 487 487 100.00 6.32 0.1215 0.0490 0.90 - 0.88 497 498 99.80 5.19 0.1134 0.0496 0.88 - 0.86 532 543 97.97 3.21 0.0890 0.0470 0.86 - 0.84 583 605 96.36 2.78 0.0977 0.0548 0.84 - 0.83 330 339 97.35 2.44 0.0970 0.0571 0.83 - 0.81 641 674 95.10 1.88 0.1032 0.0648 0.81 - 0.80 300 406 73.89 1.13 0.1122 0.0761 -------------------------------------------------------- 0.90 - 0.80 2883 3065 94.06 2.79 0.1024 0.0532 Inf - 0.80 10130 10312 98.24 7.97 0.0521 0.0166 Merged [P], lowest resolution = 17.48 Angstroms ------------------------------------------------------------------------------- Current dataset is # 1 rudi003_0m.hkl ------------------------------------------------------------------------------- Current dataset is # 1 rudi003_0m.hkl ------------------------------------------------------------------------------- Current dataset is # 1 rudi003_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C36 H50 B11 Cl11 In N Formula weight = 1120.51 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.478, non-H atomic volume = 21.0 and following cell contents and analysis: C 72.00 38.59 % H 100.00 4.50 % B 22.00 10.61 % N 2.00 1.25 % Cl 22.00 34.80 % In 2.00 10.25 % F(000) = 1128.0 Cu-K(alpha) radiation Mu (mm-1) = 9.34 ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C36 H50 B11 Cl11 In N Formula weight = 1120.51 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.478, non-H atomic volume = 21.0 and following cell contents and analysis: C 72.00 38.59 % H 100.00 4.50 % B 22.00 10.61 % N 2.00 1.25 % Cl 22.00 34.80 % In 2.00 10.25 % F(000) = 1128.0 Cu-K(alpha) radiation Mu (mm-1) = 9.34 ------------------------------------------------------------------------------- File rudi003.ins set up as follows: TITL rudi003 in P-1 CELL 1.54178 12.16070 12.78950 17.59100 94.7591 92.1609 112.2001 ZERR 2.00 0.00050 0.00050 0.00080 0.0021 0.0019 0.0018 LATT 1 SFAC C H B N CL IN UNIT 72 100 22 2 22 2 TEMP -172.150 SIZE 0.136 0.202 0.228 TREF HKLF 4 END 82177 Reflections written to new reflection file rudi003.hkl -------------------------------------------------------------------------------