++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXT - CRYSTAL STRUCTURE SOLUTION - VERSION 2018/2 + + Copyright(c) George M. Sheldrick 2010-2018 All Rights Reserved + + Started at 16:01:22 on 29 Apr 2026 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXT should be started by: shelxt name to read name.ins and name.hkl, followed by any of the following switches on the same line (default settings in square brackets). The cell, types of element present and Laue group (but not space group or numbers of atoms) are taken from the .ins file. Only CELL, LATT, SYMM, SFAC and HKLF are read from this file. If -l is not set, the SYMM instructions set the Laue group. General: -l Laue group N (SADABS code). N=15 all hexagonal and trigonal N=16 monoclinic with a unique, N=17 monoclinic with c unique -tN use N threads, otherwise use 5 or max available, if less. -d highest resolution to be employed [-d0.8] -e fill out missing data to specified resolution [-eX] where X is max(0.8,d-0.1) and d is the observed resolution Phasing: -q structure factors Go=E^q*Fo^(1-q) [-q0.5] -iN NGo-(N-1)Gc map in dual space recycling [-i3] -o switch OFF Patterson superpostion (not recommended) -kN apply random omit every kth cycle [-k3] -fX randomly omit fraction X of atoms [-f0.3] -z sigma threshold for P1 peak-search [-z2.5] -uX tangent expansion for E>X after random omit [off] -v atomic volume threshold for P1 peak-search [-v13] -m initial number of P1 dual space iterations [-m100] -b spread factor for atom masks [-b3] -jX CFOM = 0.01*CC - X*R(weak) [-j1] -y CFOM = CHEM*CC (alternative to default -j1) [off] -xX accept if CFOM > X+0.01*max(20-m,0) where m is try number [-x0.65] CHEM is a 'chemical' figure of merit that should be between 1.0 (most reasonable) and 0.0 (awful). Currently the only option (-y or -y1) is the fraction of bond angles between 95 and 135 degrees ignoring the 20% highest and 10% lowest peaks. This is only useful for organic compounds and ligands, not for inorganics, but can be invaluable when CC and R(weak) fail to distinguish between correct and incorrect P1 solutions. Space group determination: -s"Name" space group (replace "/" by "_" e.g. -s"P2(1)_c") [off] -c space group restricted to the Sohncke space groups [off] -n space group restricted to non-centrosymmetric [off] -w worst alpha gap for a possible solution [-w0.15] -p maximum number of atoms in full matrix, rest are blocked [-p20] -g smallest gap in R1 to best cent. for non-cent. SG [-g0.02] -h halt if R1 is less that this [-h0.08] -r radius around peak for density integration [-r0.7] -aX search ALL space groups in given Laue group with alpha < X [off] -a overrides -g, -h and -w, but not -c or -n; -a without a number is equivalent to -a0.3. If the default settings fail, try -e0.7, -y or -a if the CC is good but the solution is a mess, -q1 or -m1000 if all the CC values are less than 0.85. Also worth trying is truncating noisy outer data with -d. Command line parameters: rudi005 -t12 12 threads running in parallel Unit-cell: 11.201 16.694 22.176 90.00 90.00 90.00 -a set to extend space group search because atom heavier than Sc expected Laue group identified as number 3: mmm 32863 reflections read from file rudi005.hkl R(sym) = 0.0428, R(rim) = 0.0462, R(pim) = 0.0166 Highest resln. = 0.800 A. For 1.2>d>1.1, = 60.8 and %(F>4sig) =100.0 4702 unique reflections converted to 16823 with d > 0.800 A in P1 108 data added to fill out missing data to 0.800A in P1 Fourier grid: 45 x 60 x 81: 0.249 x 0.278 x 0.274 A Mean |E^2-1| 0kl 0.962 h0l 0.947 hk0 0.901 Rest 0.740 1784 Reflections with E < 0.300 employed for R(weak) Unique Patterson peaks (origin + d>1.7A) for superposition: N X Y Z Height Distance 1 0.0000 0.0000 0.0000 999.00 0.000 2 0.0000 0.5000 0.5000 306.00 13.879 3 0.6673 0.0000 0.5000 114.93 11.698 4 0.6026 0.5000 0.5000 114.03 14.575 5 0.5000 0.0000 0.4112 107.44 10.702 6 0.3344 0.5000 0.0000 101.79 9.149 7 0.5000 0.4239 0.0000 101.45 9.024 8 0.0000 0.8516 0.0517 93.58 2.729 9 0.5000 0.5000 0.9107 91.88 10.245 10 0.1690 0.0000 0.0879 88.20 2.717 11 0.5000 0.3674 0.8536 83.85 8.917 12 0.0000 0.6481 0.4427 77.15 11.441 13 0.5000 0.1319 0.6401 75.12 9.995 14 0.1650 0.5000 0.5894 74.27 12.490 15 0.6171 0.5323 0.5468 55.42 13.430 16 0.1050 0.9230 0.5000 52.91 11.224 17 0.7805 0.9677 0.0480 51.95 2.733 18 0.1150 0.9544 0.5467 51.89 10.163 19 0.0496 0.8863 0.0865 50.75 2.756 20 0.2638 0.0812 0.1313 50.72 4.365 21 0.3386 0.5818 0.6323 50.58 11.384 22 0.2765 0.3981 0.9008 49.12 7.655 23 0.7152 0.4537 0.0485 48.34 8.289 24 0.3860 0.0326 0.0413 47.21 4.453 25 0.7659 0.6580 0.1328 46.91 6.939 26 0.8381 0.8433 0.3671 46.17 8.742 27 0.2193 0.8222 0.9019 46.06 4.424 28 0.8365 0.6475 0.3538 45.75 9.978 29 0.1194 0.6126 0.3209 44.64 9.708 30 0.7169 0.0436 0.5408 44.56 10.691 31 0.8787 0.8986 0.4016 44.41 9.165 32 0.2203 0.5306 0.5413 43.78 13.075 33 0.5511 0.6246 0.1838 43.23 9.010 34 0.3801 0.6787 0.6001 43.15 11.205 35 0.1615 0.5000 0.3013 43.10 10.845 36 0.6187 0.8713 0.4141 42.74 10.353 37 0.8804 0.1120 0.8276 41.51 4.462 38 0.9530 0.2579 0.0341 41.43 4.403 39 0.6651 0.8686 0.5500 41.31 10.884 40 0.3869 0.0133 0.5347 41.29 11.194 40 unique Patterson peaks with heights greater than 41 selected as superposition vectors Setup: 0.125 secs 12 threads running in parallel Try N(iter) CC R(weak) CHEM CFOM best Sig(min) N(P1) Vol/N 1 100 80.66 0.1567 0.3429 0.6499 0.6499 1.981 265 15.65 2 100 91.68 0.0748 0.2903 0.8420 0.8420 2.497 105 39.49 3 100 91.35 0.0758 0.4000 0.8377 0.8420 2.497 91 45.57 4 100 91.23 0.0813 0.5833 0.8310 0.8420 2.495 82 50.57 5 100 91.62 0.0738 0.5714 0.8423 0.8423 2.496 90 46.08 6 100 90.92 0.0823 0.5385 0.8269 0.8423 2.470 78 53.16 7 100 91.06 0.0783 0.3182 0.8324 0.8423 2.473 78 53.16 8 100 77.79 0.1689 0.2500 0.6090 0.8423 1.739 215 19.29 9 100 91.58 0.0758 0.6875 0.8400 0.8423 2.470 102 40.66 10 100 90.75 0.0799 0.2500 0.8276 0.8423 2.499 70 59.24 11 100 75.92 0.1763 0.2899 0.5829 0.8423 2.755 224 18.51 12 100 91.73 0.0725 0.6923 0.8449 0.8449 2.497 91 45.57 12 attempts, solution 12 selected with best CFOM = 0.8449, Alpha0 = 0.688 Structure solution: 0.792 secs 0 Centrosymmetric and 56 non-centrosymmetric space groups evaluated Space group determination: 3.470 secs R1 Rweak Alpha SysAbs Orientation Space group Flack_x File Formula 0.096 0.029 0.009 2.11 as input P2(1)2(1)2(1) 0.04 rudi005_a C35 N2 I5 Assign elements and isotropic refinement 0.255 secs Please cite: G.M. Sheldrick (2015) "SHELXT - Integrated space-group and crystal-structure determination", Acta Cryst., A71, 3-8 (Open Access) if SHELXT proves useful. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXT finished at 16:01:26 Total time: 4.643 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++