Data as prepared for the SHELX76 refinement with partial data : 242 hkl

TITL Na2C2O4   P21/a  partial data delta 2-theta = 0.04
CELL 1.5418 10.4222 5.2573 3.4832 90.0 93.099  90.0
LATT 1
SYMM 0.5-X,0.5+Y,-Z
SFAC NA 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 =
        129.424 0.676 0.1353 0.1239 0 1.2
SFAC C O
UNIT 4 4 8
MERG 2
L.S. 4
FVAR 1.
NA    1  0.3571  0.0546  0.8101 11.000000  0.05
C     2  0.0760  0.0565  0.6242 11.000000  0.05
O1    3  0.1487 -0.1356  0.6612 11.000000  0.05
O2    3  0.4316 -0.2415  1.2448 11.000000  0.05
BOND 1
FMAP 2
PLAN 10
GRID -2 -2 -2 2 2 2
LIST 1 1
HKLF 3
END 

Results

 
   242 REFLEXIONS READ, OF WHICH    0 REJECTED

 END                                                                             
 SORT-MERGE FOR  Na2C2O4   P21/a  partial data delta 2-t

 INCONSISTENCIES

   H   K   L   ESD/F  SIGMA/F   N

    242 UNIQUE REFLEXIONS, R =   .0000

 OVERALL SCALE      .22593          ESTIMATED U =  .077

 SIN(THETA)/LAMBDA  .00    .07    .14    .21    .28    .35    .42    .49    .56    .63    .70    .77    .84    .91    .98

 R.M.S.(E)         .000   .216   .785   .930   .971   .954  1.027  1.000  1.000  1.000   .000   .000   .000   .000   .000

 MEAN ABS(E*E-1)   .000   .945   .829   .835   .794   .693   .783   .744   .750   .632   .000   .000   .000   .000   .000

 EFFECTIVE N         .0    1.2    6.9   15.6   22.1   30.9   43.5   54.0   59.7    8.0     .0     .0     .0     .0     .0




 RESIDUALS BEFORE CYCLE   1 FOR  Na2C2O4   P21/a  partial data delta 2-t

 R =   .5042     RW =   .5042     RG =   .4821     RM =   .3456

 RESIDUALS BEFORE CYCLE   2 FOR  Na2C2O4   P21/a  partial data delta 2-t

 R =   .3319     RW =   .3319     RG =   .3557     RM =   .3182

 RESIDUALS BEFORE CYCLE   3 FOR  Na2C2O4   P21/a  partial data delta 2-t

 R =   .2445     RW =   .2445     RG =   .2868     RM =   .2864

 RESIDUALS BEFORE CYCLE   4 FOR  Na2C2O4   P21/a  partial data delta 2-t

 R =   .2444     RW =   .2444     RG =   .2838     RM =   .2838




 RESIDUALS BEFORE CYCLE   4 FOR  Na2C2O4   P21/a  partial data delta 2-t

 UNIT WEIGHTS


 CYCLE  4
                                       ESD     SHIFT/ESD

   1   OVERALL SCALE    1.29188       .04299     -.016
   2      NA   X/A       .35391       .00101      .049
   3      NA   Y/B       .05500       .00221     -.340
   4      NA   Z/C       .80301       .00316     -.007
   5      NA   U11       .02715       .00340      .100
   6      C    X/A       .06602       .00264      .121
   7      C    Y/B       .04125       .00580      .214
   8      C    Z/C       .64319       .00819      .093
   9      C    U11       .02739       .00704     -.004
  10      O1   X/A       .15013       .00152     -.002
  11      O1   Y/B      -.12715       .00344      .057
  12      O1   Z/C       .65019       .00478      .024
  13      O1   U11       .01571       .00457     -.189
  14      O2   X/A       .42982       .00180     -.021
  15      O2   Y/B      -.23030       .00388     -.004
  16      O2   Z/C      1.25765       .00529      .029
  17      O2   U11       .02444       .00504     -.023


 CORRELATION MATRIX ELEMENTS GREATER THAN 0.5

   1.   5.   .5382



  Na2C2O4   P21/a  partial data delta 2-t


 ATOM      X/A      Y/B      Z/C          K          U11      U22      U33      U23      U13      U12

0NA        .3539    .0550    .8030      1.0000       .0271
           .0010    .0022    .0032       .0000       .0034
0C         .0660    .0412    .6432      1.0000       .0274
           .0026    .0058    .0082       .0000       .0070
0O1        .1501   -.1272    .6502      1.0000       .0157
           .0015    .0034    .0048       .0000       .0046
0O2        .4298   -.2303   1.2576      1.0000       .0244
           .0018    .0039    .0053       .0000       .0050



 RESIDUALS BEFORE CYCLE   5 FOR  Na2C2O4   P21/a  partial data delta 2-t

 R =   .2459     RW =   .2459     RG =   .2835     RM =   .2835




 RESIDUALS BEFORE CYCLE   5 FOR  Na2C2O4   P21/a  partial data delta 2-t

 UNIT WEIGHTS



 Na2C2O4   P21/a  partial data delta 2-t

 NA    X/A =  .3539  Y/B =  .0550  Z/C =  .8030
 O1  ---NA     2.364 (  .019 )  1,   .0000,   .0000,   .0000
 O2  ---NA     2.291 (  .022 )  1,   .0000,   .0000,   .0000
 O2  -NA  -O1     99.4 (  .8 )

 NA    X/A =  .6461  Y/B =  .9450  Z/C =  .1970
 NA  ---NA     3.323 (  .021 ) -1,  1.0000,   .0000,  2.0000
 O2  ...NA     2.455           -1,  1.0000,   .0000,  2.0000

 NA    X/A =  .1461  Y/B =  .5550  Z/C =  .1970
 O1  ...NA     2.298            2,   .0000, -1.0000,  1.0000

 NA    X/A =  .8539  Y/B =  .4450  Z/C =  .8030

 C     X/A =  .0660  Y/B =  .0412  Z/C =  .6432
 O1  ---C      1.245 (  .034 )  1,   .0000,   .0000,   .0000

 C     X/A =  .9340  Y/B =  .9588  Z/C =  .3568
 C   ---C      1.711 (  .054 ) -1,   .0000,   .0000,  1.0000

 C     X/A =  .4340  Y/B =  .5412  Z/C =  .3568
 O2  ...C      1.250            2,   .0000, -1.0000,  2.0000

 C     X/A =  .5660  Y/B =  .4588  Z/C =  .6432

 O1    X/A =  .1501  Y/B =  .8728  Z/C =  .6502
 NA  ---O1     2.364 (  .019 )  1,   .0000,   .0000,   .0000
 C   ---O1     1.245 (  .034 )  1,   .0000,   .0000,   .0000
 C   -O1  -NA    109.8 ( 1.7 )

 O1    X/A =  .8499  Y/B =  .1272  Z/C =  .3498

 O1    X/A =  .3499  Y/B =  .3728  Z/C =  .3498
 NA  ...O1     2.298            2,   .0000,   .0000,  1.0000
 O2  ...O1     2.276            2,   .0000, -1.0000,  2.0000

 O1    X/A =  .6501  Y/B =  .6272  Z/C =  .6502

 O2    X/A =  .4298  Y/B =  .7697  Z/C =  .2576
 NA  ---O2     2.291 (  .022 )  1,   .0000,   .0000,   .0000

 O2    X/A =  .5702  Y/B =  .2303  Z/C =  .7424
 NA  ...O2     2.455           -1,  1.0000,   .0000,  2.0000

 O2    X/A =  .0702  Y/B =  .2697  Z/C =  .7424
 C   ...O2     1.250            2,   .0000,   .0000,  2.0000
 O1  ...O2     2.276            2,   .0000,   .0000,  2.0000

 O2    X/A =  .9298  Y/B =  .7303  Z/C =  .2576
1 DIFFERENCE MAP  1  FOR  Na2C2O4   P21/a  partial data delta 2-t


 MAXIMUM =  170.06,  MINIMUM = -164.16

 MULTIPLIED BY    90.1616          (SCAN  2)




      ATOM HEIGHT   X/A     Y/B     Z/C   S.O.F. MOLECULE ELEVATION

    1   NA           .3539   .0550   .8030  1.0000    1       1.65
    2   C            .0660   .0412   .6432  1.0000    1       2.11
    3   O1           .1501  -.1272   .6502  1.0000    1       1.94
    4   O2           .4298  -.2303  1.2576  1.0000    1       3.05
    5   Q  1  170.   .3628   .1931   .4545  1.0000    1        .38
    6   Q  2  151.   .0031   .3043   .9010  1.0000    1       3.05
    7   Q  3  151.   .5031   .1957   .9010  **  .000 FROM   6
    8   Q  4  143.   .4338   .3764  1.0251  1.0000    1       1.94
    9   Q  5  137.   .3742  -.0067   .3194  1.0000    1        .00
   10   Q  6  137.   .3742  -.0067   .3193  **  .000 FROM   9
   11   Q  7  125.   .1304   .2476   .5751  1.0000    1       1.56
   12   Q  8  124.   .0637   .0909   .8441  1.0000    1       2.76
   13   Q  9  123.   .0212   .1328  1.0075  1.0000    1       3.43
   14   Q 10  123.   .0212   .1328  1.0075  **  .000 FROM  13
   15   Q 11  122.   .3420   .3433  1.1575  1.0000    1       2.71
   16   Q 12  122.   .2775   .1366   .3120  1.0000    1        .23
   17   Q 13  114.   .2824  -.0814   .4099  1.0000    1        .66


 BONDS (INCLUDING SYMMETRY RELATED ATOMS)

      2-  2  1.71      1-  3  2.36      2-  3  1.25      1-  3  2.30      1-  4  2.29      2-  4  1.25      1-  5  1.42

      3-  5  1.02      2-  6  1.79      1-  6  2.20      4-  6   .93      1-  6  1.74      1-  8  2.02      2-  8  1.44

      3-  8  1.47      6-  8  1.28      1-  9  1.74      4-  9  1.33      5-  9  1.16      2- 11  1.30      9- 11  1.34

      1- 11  2.10      4- 11   .89      2- 12   .75      3- 12  1.63      6- 12  1.31     11- 12  1.45      4- 12  1.01

      8- 12  1.22      8- 12  1.53      2- 13  1.46      6- 13   .99     12- 13   .77      2- 13  1.81     12- 13  1.58

     13- 13  1.46      4- 13  1.30      8- 13  1.43      8- 13   .92      1- 15  1.96      5- 15  1.31      8- 15  1.10

      1- 15  2.34      2- 15  1.55      3- 15   .69     12- 15  1.63      1- 16  1.90      5- 16  1.04     15- 16  1.40

      3- 16  1.46      9- 16  1.26      9- 17  1.10     11- 17  1.28      1- 17  1.68      3- 17  1.67      5- 17  1.67

     16- 17  1.20
1MOLECULE  1  FOR Na2C2O4   P21/a  partial data delta 2-t

 MATRIX   .4825   .8448   .2312  -.8300   .5253  -.1873  -.2797  -.1015   .9547   SCALE = 1.000 INCHES PER ANGSTROM


                                  3
  
                                              2
  
  
                         17                  12
                                                 13
  
  
  
                     9
    4                                                    6
                                16            11
  
  
                     1
  
  
                          5
  
  
  
  
  
  
  
  
                          15
  
  
  
                     8
1  OBSERVED AND CALCULATED STRUCTURE FACTORS FOR  Na2C2O4   P21/a  partial data delta 2-t                                PAGE  1

   H  K  L   FO   FC   S     H  K  L   FO   FC   S     H  K  L   FO   FC   S     H  K  L   FO   FC   S     H  K  L   FO   FC   S  

   2  0  0   15   13   0    -6  0  1   14  -15   1    -4  3  1   10   -8   1     2  1  2    7   -5   0    -2  5  2    1   -1   0
   4  0  0   52  -51   0    -4  0  1   27  -29   0    -3  3  1   12  -12   0     3  1  2   14  -15   0    -1  5  2    2    0   0
   6  0  0   19   10   0    -2  0  1   22  -20   0    -2  3  1   11   -9   0     4  1  2    6    5   1     0  5  2    7   -3   1
   8  0  0    0   -3   0     0  0  1   16  -15   0    -1  3  1   10   -7   0     7  1  2    6    6   1     1  5  2    4    4   2
  10  0  0   25  -23   1     2  0  1   39    9   0     1  3  1    2    3   0     8  1  2    1   -2   0     2  5  2    7   -3   2
  12  0  0    6    5   1     4  0  1   29   31   0     2  3  1    5   -4   1     9  1  2    4    2   0     3  5  2    4    1   1
   1  1  0    6    4   0     8  0  1    6   -5   1     5  3  1    7    5   0    10  1  2    9   -9   1    -8  0  3    9  -12   2
   2  1  0    7    6   0    10  0  1    9   -8   1     6  3  1   10    9   0    -7  2  2    6    4   1    -4  0  3   13   12   1
   3  1  0   22   17   0    -8  1  1    6   -5   0     7  3  1    6    3   1    -6  2  2   15  -14   1    -2  0  3    6   -1   1
   4  1  0   40  -36   0    -7  1  1   10  -11   1     9  3  1    2   -1   1    -5  2  2    7    8   0     0  0  3    5    2   1
   5  1  0    3    0   0    -4  1  1    8   -8   0    10  3  1    4   -3   1    -4  2  2    7    7   1     4  0  3    3   -7   0
   6  1  0   21  -19   0    -3  1  1    6   -6   0    -9  4  1    8    2   1    -3  2  2    2   -5   0     6  0  3    8  -10   1
   7  1  0   19  -15   0    -2  1  1   17   20   0    -8  4  1    9   10   2    -1  2  2    6   -4   0    -8  1  3    2    1   0
   9  1  0    8   -2   0    -1  1  1   49  -57   0    -7  4  1   15  -13   1     0  2  2    6   -2   0    -6  1  3    3    4   0
  10  1  0    6    8   1     0  1  1   19   23   0    -5  4  1   10   -8   1     2  2  2    3   -3   1    -5  1  3   10   -9   1
  11  1  0    4    3   0     1  1  1   15   17   0    -4  4  1   12  -18   0     3  2  2    6   -4   0    -3  1  3   13  -14   1
  12  1  0    5   -2   1     2  1  1   16   13   0    -2  4  1    4   -1   1     4  2  2   10    6   1     2  1  3    7   -3   0
   0  2  0   17   15   0     3  1  1   31   33   0    -1  4  1    1    1   0     6  2  2    8   -9   1     3  1  3    7  -12   0
   1  2  0    0    1   0     4  1  1    4    3   0     1  4  1    7   -4   0     8  2  2   13  -10   1     4  1  3    4    1   0
   2  2  0   13  -11   0     5  1  1   16  -21   0     2  4  1   14   -6   0     9  2  2    2    2   1     5  1  3    3    3   0
   3  2  0    4   -2   0     6  1  1    9  -10   0     3  4  1   21   15   1    -9  3  2    6   -7   1     6  1  3    5    0   0
   4  2  0   16  -14   0     7  1  1    0   -1   0     4  4  1   12    9   1    -8  3  2   11   10   1    -7  2  3    1   -3   0
   5  2  0    5   -1   0     8  1  1   16  -10   0     8  4  1    4   -5   1    -7  3  2   10    7   1    -6  2  3    4   -6   0
   6  2  0   16   16   0     9  1  1   13   17   0    -4  5  1   11  -11   1    -6  3  2    8    6   1    -5  2  3    7   11   0
   7  2  0    2    1   0    11  1  1    6   -5   1    -1  5  1    5    7   0    -5  3  2    8   13   1    -4  2  3    1    1   0
  10  2  0    6   -7   0   -10  2  1    8   -3   1     1  5  1    5   -4   1    -3  3  2    9   -8   1    -3  2  3   12   -4   1
  11  2  0    3   -1   1    -9  2  1   11   12   1     2  5  1   10    9   1    -2  3  2   13   11   1     2  2  3    9   14   1
   2  3  0   37   34   0    -8  2  1   15   10   1     3  5  1   10   -7   1    -1  3  2    8   -6   0     3  2  3    7    2   1
   5  3  0    2   -3   1    -7  2  1   10  -15   0     4  5  1   11  -12   1     0  3  2   13   12   0     5  2  3   12  -13   1
   6  3  0   15  -12   0    -6  2  1    2   -2   0     5  5  1    2    3   0     1  3  2    9    9   1     6  2  3    4   -5   1
   7  3  0   14  -19   0    -5  2  1   12  -12   0     6  5  1    3    1   0     2  3  2   21  -23   0    -6  3  3   10   -8   1
   9  3  0    7    1   0    -4  2  1   23   -6   0   -10  0  2    8    8   2     3  3  2    7   -8   0    -5  3  3    6   -5   1
  10  3  0    2   -1   1    -3  2  1   30   29   0    -8  0  2   13   14   1     4  3  2   12  -10   1    -4  3  3    2    4   1
   0  4  0    6    4   0    -2  2  1   21   22   0    -4  0  2   17   14   1     6  3  2   12   13   1    -3  3  3    1    4   0
   1  4  0   18  -18   1    -1  2  1    8   -7   0    -2  0  2   31   30   0     7  3  2    7    8   1    -2  3  3    9    9   1
   2  4  0   13   10   1     0  2  1    1    2   0     0  0  2   34  -40   0    -7  4  2    2   -3   0     1  3  3    5   -1   0
   4  4  0    6    3   1     1  2  1   31  -31   0     2  0  2   32  -37   0    -6  4  2    7    9   1     2  3  3    3    2   0
   5  4  0    7    7   1     2  2  1   30  -31   0     4  0  2   20   23   0    -5  4  2   11    7   1     3  3  3    2   -1   1
   6  4  0   13  -11   0     3  2  1   25   24   0     6  0  2   10    6   0    -4  4  2    6    6   1     4  3  3    3    2   1
   7  4  0    5   -2   0     4  2  1    7   -4   0    10  0  2    8   11   1    -3  4  2    7   -1   0     5  3  3    3    1   0
   9  4  0    6   -4   1     6  2  1   10   12   0   -10  1  2    1    0   0    -2  4  2    8   -8   1    -3  4  3    5   -3   0
   1  5  0   12   -4   0     7  2  1   19  -18   1    -7  1  2   16   10   0    -1  4  2   14  -17   0    -2  4  3    6    6   1
   2  5  0    7   -2   1     8  2  1    5   -2   0    -6  1  2    4    1   0     1  4  2    4    1   0     1  4  3    6    5   1
   4  5  0   15  -10   1     9  2  1    0    0   0    -3  1  2   10   -7   0     2  4  2    7   -1   1    -2  0  4    6  -10   1
   6  5  0    8   -7   1    10  2  1    2    0   1    -2  1  2    7   -8   0     3  4  2   13   11   1     2  0  4    7   13   1
   7  5  0    3   -1   0    -9  3  1    5    2   0    -1  1  2    9    9   0     4  4  2    5   -5   0    -2  1  4    5    7   1
   0  6  0    6   -6   1    -8  3  1    6    6   0     0  1  2   13   11   0     6  4  2    2    1   1    -1  1  4    2   -3   0
 -12  0  1   10    2   1    -6  3  1    6    8   0     1  1  2   11    8   0    -3  5  2    3    0   0     1  1  4    6   -8   1
  -8  0  1   14   14   1    -5  3  1    6   -2   0
1
1 Na2C2O4   P21/a  partial data delta 2-t


 DEVIATIONS GREATER THAN 2 SIGMA

   H   K   L     FO      FC   D/SIGMA

   6   0   0   19.25    9.98    2.43
   1   5   0   12.37    4.14    2.16
 -12   0   1    9.54    1.71    2.06
   2   0   1   39.03    8.59    7.99
  -1   1   1   48.79   56.85    2.12
  -4   2   1   22.54    6.06    4.33
   2   4   1   13.66    5.79    2.06
  -3   2   3   11.64    3.57    2.12
1ANALYSIS OF VARIANCE FOR Na2C2O4   P21/a  partial data delta 2-t


                   GGG    UGG    GUG    UUG    GGU    UGU    GUU    UUU    ALL

        N           40     21     30     32     38     22     29     30    242

        V          314    252    252    342    644    318    229    273    367



 SIN THETA     0.00 -  .38 -  .49 -  .59 -  .65 -  .71 -  .76 -  .80 -  .85 -  .88 -  .91

        N           25     23     26     27     22     25     21     27     23     23

        V          668    479    217    285    378    382    276    238    180    302



 SQRT(F/FMAX)  0.00 -  .20 -  .27 -  .33 -  .35 -  .38 -  .43 -  .47 -  .52 -  .61 - 1.00

        N           24     24     28     23     24     26     21     25     23     24

        V          149    188    258    211    375    285    254    373    380    783



         ABS(H)      0      1      2      3      4      5      6      7      8      9     10     11     12     13    REST

        N           12     27     37     26     30     19     27     18     16     12     12      3      3      0      0

        V          324    294    591    332    394    270    274    294    243    335    220    129    482      0      0



         ABS(K)      0      1      2      3      4      5      6      7      8      9     10     11     12     13    REST

        N           33     55     52     46     35     20      1      0      0      0      0      0      0      0      0

        V          640    297    345    231    319    324      3      0      0      0      0      0      0      0      0



         ABS(L)      0      1      2      3      4      5      6      7      8      9     10     11     12     13    REST

        N           47     82     71     37      5      0      0      0      0      0      0      0      0      0      0

        V          334    476    267    290    354      0      0      0      0      0      0      0      0      0      0