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木虫 (著名写手)

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专业: 无机非金属类光电信息与功

[求助] 我的PCR文件有问题吗？已有1人参与

想精修一个结构，但R因子到30多就进行不下去了，用眼可以看到峰值强度不能拟合很好，有的峰强，有的峰弱，这是什么原因？

难道我的PCR文件有问题？

COMM La5Si3O12N
! Current global Chi2 (Bragg contrib.) =    115.4
! Files => DAT-file: L1_INSTRM0,  PCR-file: 1
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 5 1  72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
!
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
0 0 1 0 2 0 4 0 0 3 0 0 0 0 0 0 0
!
! lambda1 Lambda2 Ratio Bkpos Wdt Cthm    muR AsyLim Rpolarz ->Patt# 1
1.540600 1.544390  0.5000 40.000  8.0000  0.9100  0.0000 90.00 0.0000
!
!NCY  Eps  R_at  R_an  R_pr  R_gl    Thmin    Step    Thmax PSD Sent0
111  0.10  1.00  1.00  1.00  1.00    10.0000 0.020530 119.9997 0.000 0.000
!
!2Theta/TOF/E(Kev) Background  for Pattern#  1
   10.719    1338.943    660.500
   12.751    1262.887    670.500
   13.470    1241.567    680.500
   15.913    1145.799    690.500
   16.795    1091.989    700.500
   18.725    1039.298    710.500
   20.224    973.382    720.500
   20.614    1270.717    80.500
   23.344    966.274    90.500
   24.104    1089.851    100.500
   25.829    962.008    110.500
   27.553    1288.348    120.500
   29.319    755.566    130.500
   29.627    1257.428    140.500
   32.439    1149.634    150.500
   34.000    715.723    160.500
   35.416    749.931    170.500
   36.812    683.072    180.500
   38.064    825.757    190.500
   39.871    741.907    200.500
   41.185    794.900    210.500
   42.417    858.459    220.500
   44.141    767.805    230.500
   45.578    864.428    240.500
   46.872    1157.537    250.500
   48.206    828.476    260.500
   49.233    1316.684    270.500
   52.066    652.129    280.500
   53.236    648.738    290.500
   54.920    655.892    300.500
   55.926    650.736    310.500
   57.178    601.037    320.500
   59.375    863.113    330.500
   60.011    660.064    340.500
   62.187    761.252    350.500
   63.665    597.330    360.500
   65.041    537.644    370.500
   66.478    537.340    380.500
   68.408    637.058    390.500
   69.578    615.284    400.500
   70.563    669.578    410.500
   72.863    701.183    420.500
   74.608    697.667    430.500
   76.127    560.375    440.500
   76.743    550.244    450.500
   78.303    570.117    460.500
   79.391    646.946    470.500
   81.444    614.057    480.500
   82.430    649.386    490.500
   84.647    607.591    500.500
   86.454    527.711    510.500
   86.967    507.102    520.500
   89.677    478.700    530.500
   90.621    470.952    540.500
   92.120    541.871    550.500
   94.050    471.845    560.500
   95.877    550.895    570.500
   96.185    440.139    580.500
   97.766    413.669    590.500
   99.182    425.771    600.500
   101.749    357.636    610.500
   101.995    351.433    620.500
   104.828    375.022    630.500
   105.567    302.451    640.500
   107.867    304.270    650.500
   107.949    253.650    70.500
   109.981    224.780    60.500
   112.424    191.088    50.500
   113.964    168.171    40.500
   115.381    -140.364    30.5000
   116.263    -153.317    20.5000
   117.002    -71.936    10.5000
!
!
   **** !Number of refined parameters
!
!  Zero Code SyCos Code SySin Code  Lambda    Code MORE ->Patt# 1
  0.01094 0.0  0.00000 0.0  0.00000 0.0 0.000000 0.00 0
!-------------------------------------------------------------------------------
!  Data for PHASE number: 1  ==> Current R_Bragg for Pattern#  1: 33.62
!-------------------------------------------------------------------------------
La5Si3O12N
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth    ATZ Nvk Npr More
  10 0 0 2.0 2.0 1.0 0 0 0 0 0       967.370 0 5 0
!
P 63/m                <--Space group symbol
!Atom Typ    X       Y       Z    Biso    Occ    In Fin N_t Spc /Codes
6h    La    0.23150 -0.01350  0.25000  1.00000 0.50000 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
6h    Eu    0.23150 -0.01350  0.25000  1.00000 0.00000 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
4f    La    0.33330  0.66670  0.00060  1.00000 0.33333 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
4f    Eu    0.33330  0.66670  0.00060  1.00000 0.00000 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
6h    Si    0.40290  0.37020  0.25000  1.00000 0.50000 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
2a    O    0.00000  0.00000  0.25000  0.50000 0.16667 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
6h    O    0.32560  0.48790  0.25000  0.50000 0.50000 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
6h    O    0.59550  0.47130  0.25000  0.50000 0.50000 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
12i O    0.34790  0.25780  0.06790  0.50000 0.83333 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
12i N    0.34790  0.25780  0.06790  0.50000 0.16667 0 0 0 0
               0.00    0.00    0.00    0.00    0.00
!-------> Profile Parameters for Pattern #  1
!  Scale       Shape1    Bov    Str1    Str2    Str3 Strain-Model
0.19116E-03 0.50000 0.00000 0.00000 0.00000 0.00000    0
10.50000    0.000    0.000    0.000    0.000    0.000
!    U       V       W          X       Y       GauSiz LorSiz Size-Model
0.314118  -0.223567 0.042334 0.000000 0.000000 0.000000 0.000000 0
   0.000    0.000    0.000    0.000    0.000    0.000    0.000
!    a       b       c       alpha    beta    gamma    #Cell Info
9.707641 9.707641 7.202763  90.000000  90.000000 120.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
!  Pref1 Pref2    Asy1    Asy2    Asy3    Asy4
  1.00000  1.00000  0.00000  0.00000  0.00000  0.00000
   0.00    0.00    0.00    0.00    0.00    0.00
!  2Th1/TOF1 2Th2/TOF2  Pattern # 1
   10.000    119.000    1

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