SSX

 SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION
 RESOLUTION     NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA   R-meas  CC(1/2)  Anomal  SigAno   Nano
   LIMIT     OBSERVED  UNIQUE  POSSIBLE     OF DATA   observed  expected                                      Corr

     8.03        3014     908       958       94.8%      44.5%     42.0%     2896    2.55     52.1%    65.0*     3    0.983     231
     5.68        5502    1679      1788       93.9%      46.8%     42.5%     5239    2.50     54.8%    50.3*     6    1.001     390
     4.64        6996    2164      2292       94.4%      47.5%     42.3%     6656    2.48     55.9%    68.4*     5    1.080     495
     4.01        8079    2580      2735       94.3%      48.7%     42.5%     7591    2.38     57.3%    50.0*     2    1.106     557
     3.59        9167    2904      3099       93.7%      52.1%     42.7%     8694    2.36     61.7%    43.6*    -6    1.017     599
     3.28       10276    3226      3397       95.0%      53.3%     43.3%     9728    2.35     62.8%    36.0*     1    1.104     708
     3.03       11040    3472      3687       94.2%      54.5%     44.3%    10500    2.17     64.2%    44.4*     2    1.044     728
     2.84       12022    3771      3977       94.8%      55.9%     47.2%    11424    1.97     65.8%    36.2*     3    0.999     835
     2.68       12705    3985      4227       94.3%      58.5%     51.0%    12065    1.78     68.8%    37.8*    -3    0.934     898
     2.54       13370    4252      4489       94.7%      59.5%     56.2%    12670    1.61     70.5%    30.1*     4    0.887     869
     2.42       14299    4505      4744       95.0%      62.4%     63.6%    13594    1.46     73.7%    30.2*    -2    0.824     979
     2.32       14835    4647      4915       94.5%      63.8%     70.0%    14083    1.35     75.1%    29.9*    -2    0.765    1041
     2.23       15599    4917      5181       94.9%      65.7%     72.6%    14809    1.31     77.5%    27.6*    -1    0.756    1075
     2.15       15888    4965      5272       94.2%      65.1%     78.6%    15117    1.28     76.9%    26.8*    -2    0.708    1115
     2.07       16872    5324      5601       95.1%      69.1%     88.1%    16035    1.14     81.6%    22.2*     3    0.687    1119
     2.01       16856    5349      5649       94.7%      73.4%     92.5%    15988    1.06     86.5%    19.7*    -3    0.673    1144
     1.95       17842    5666      5976       94.8%      76.7%    105.9%    16959    0.97     90.8%    20.7*    -8    0.606    1189
     1.89       18102    5767      6069       95.0%      84.4%    127.9%    17152    0.85     99.9%    15.1*    -1    0.590    1183
     1.84       18633    5933      6256       94.8%      92.8%    162.0%    17667    0.72    109.8%    17.6*     0    0.533    1236
     1.80       15519    5405      6479       83.4%     103.0%    194.1%    14280    0.58    122.7%    18.2*     1    0.503     940
    total      256616   81419     86791       93.8%      54.3%     51.3%   243147    1.43     64.0%    64.6*     0    0.788   17331

pointless xdsin temp.ahkl

Scores for each symmetry element

Nelmt  Lklhd  Z-cc    CC        N  Rmeas    Symmetry & operator (in Lattice Cell)

  1   0.854   5.41   0.54     801  0.706     identity
  2   0.842   4.62   0.46     785  0.819 **  2-fold l ( 0 0 1) {-h,-k,l}
  3   0.867   5.13   0.51     746  0.912 **  2-fold k ( 0 1 0) {-h,k,-l}
  4   0.837   5.64   0.56     735  0.807 **  2-fold h ( 1 0 0) {h,-k,-l}
  5   0.869   4.96   0.50     742  0.757 **  2-fold   ( 1-1 0) {-k,-h,-l}
  6   0.846   5.52   0.55     719  0.789 **  2-fold   ( 1 1 0) {k,h,-l}
  7   0.852   5.44   0.54    1325  1.146 **  4-fold l ( 0 0 1) {-k,h,l}{k,-h,l}
...
...
Best Solution:    space group P 42 21 2

   Reindex operator:                   [k,l,h]                 
   Laue group probability:             0.989
   Systematic absence probability:     0.915
   Total probability:                  0.905
   Space group confidence:             0.874
   Laue group confidence               0.986

   Unit cell:   79.10  79.10  38.30     90.00  90.00  90.00

   79.10 to  13.70   - Resolution range used for Laue group search

   79.10 to   1.80   - Resolution range in file, used for systematic absence check

   Number of batches in file:      3

The data do not appear to be twinned, from the L-test

$$ <!--SUMMARY_END-->


HKLIN spacegroup: P 1  primitive triclinic

$TEXT:Warning:$$ $$

The input crystal system is primitive triclinic
 (Cell:   38.30  79.10  79.10     90.00  90.00  90.00)
The crystal system chosen for output is primitive tetragonal
 (Cell:   79.10  79.10  38.30     90.00  90.00  90.00)