FULLPROF refinement with the SHELXS86 model, isotropic B
Na/COO test P21/a
0 5 1 15 2 0 1 1 0 0 1 0 0 0 0 0 0
0 0 1 0 1 0 0 0 1 1 0 1 0 0 2 0 0
1.540560 1.544390 0.5000 90.0000 9.0000 0.7995 0.0000 80.00 0.0000
10 0.01 0.40 0.40 0.40 0.20 10.00 0.02 130.00 0.000 0.000
10.40 2746.58
11.40 2372.05
12.98 1955.90
14.56 1706.21
15.56 1622.98
18.14 1464.84
20.14 1364.97
21.12 1332.06
28.08 1404.55
35.04 1794.20
40.60 1893.88
48.14 1830.45
59.48 1540.48
67.82 1231.80
116.68 1065.34
1.00 10.00
130.00 170.00
29 !Number of refined parameters
-0.0826 121.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
Na/COO
4 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0
P 21/A <-- Space group symbol
NA NA 0.35391 0.05500 0.80301 2.00000 1.00000 0 0
131.00 141.00 151.00 161.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
C C 0.06602 0.04125 0.64319 2.00000 1.00000 0 0
171.00 181.00 191.00 201.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
O1 O 0.15013 -0.12715 0.65019 2.00000 1.00000 0 0
211.00 221.00 231.00 241.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
O2 O 0.42982 -0.23030 0.25765 2.00000 1.00000 0 0
251.00 261.00 271.00 281.00 0.00
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
0.33613 0.3492 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
11.00000 21.00 0.00 0.00 0.00 0.00
0.03405 0.00830 0.02634 0.0000 0.0000 0.0000 0.0000 0 U V W X Y Siz12
51.00 41.00 31.00 291.00 0.00 0.00 0.00
10.422156 5.257346 3.483227 90.000000 93.098778 90.000000 Cell params
81.00000 91.00000 101.00000 0.00000 111.00000 0.00000
1.00000 0.00000 0.08540 0.06058 0.00000 0.00000 O1 O2 A-symtry Params
0.00 0.00 61.00 71.00 0.00 0.00
FULLPROF refinement with the SHELXS86 model, anisotropic B
Na/COO test P21/a
0 5 1 15 2 0 1 1 0 0 1 0 0 0 0 0 0
0 0 1 0 1 0 0 0 1 1 0 1 0 0 2 0 0
1.540560 1.544390 0.5000 90.0000 9.0000 0.7995 0.0000 80.00 0.0000
10 0.01 0.40 0.40 0.40 0.20 10.00 0.02 130.00 0.000 0.000
10.40 2746.58
11.40 2372.05
12.98 1955.90
14.56 1706.21
15.56 1622.98
18.14 1464.84
20.14 1364.97
21.12 1332.06
28.08 1404.55
35.04 1794.20
40.60 1893.88
48.14 1830.45
59.48 1540.48
67.82 1231.80
116.68 1065.34
1.00 10.00
130.00 170.00
50 !Number of refined parameters
-0.0522 121.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
Na/COO
4 0 0 0.0 0.0 1.0 0 0 0 0 0 0.00 0 5 0
P 21/A <-- Space group symbol
NA NA 0.35423 0.05875 0.80439 0.00000 1.00000 0 0
131.00 141.00 151.00 0.00 0.00
0.00492 0.01599 0.04233 -0.00018 -0.00388 0.00320
161.00 301.00 311.00 321.00 331.00 341.00
C C 0.06382 0.04012 0.61304 0.00000 1.00000 0 0
171.00 181.00 191.00 0.00 0.00
0.00335 0.01399 0.01065 -0.00003 0.00412 0.00554
201.00 351.00 361.00 371.00 381.00 391.00
O1 O 0.15180 -0.11837 0.65925 0.00000 1.00000 0 0
211.00 221.00 231.00 0.00 0.00
0.00264 0.01478 0.03274 0.00265 -0.00146 -0.00270
241.00 401.00 411.00 421.00 431.00 441.00
O2 O 0.43168 -0.23398 0.27036 0.00000 1.00000 0 0
251.00 261.00 271.00 0.00 0.00
0.00516 0.00766 0.02899 0.00074 -0.00144 0.00944
281.00 451.00 461.00 471.00 481.00 491.00
0.34164 0.1703 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
11.00000 21.00 0.00 0.00 0.00 0.00
0.03528-0.01400 0.03396 0.0057 0.0000 0.0000 0.0000 0 U V W X Y Siz12
51.00 41.00 31.00 291.00 0.00 0.00 0.00
10.428038 5.259401 3.483972 90.000000 93.097229 90.000000 Cell params
81.00000 91.00000 101.00000 0.00000 111.00000 0.00000
1.09497 0.00000 0.13667 0.05702 0.00000 0.00000 O1 O2 A-symtry Params
501.00 0.00 61.00 71.00 0.00 0.00
Result
*******************************************************
*** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) ***
*******************************************************
Rietveld, Profile Matching & Integrated Intensity
Refinement of X-ray and/or Neutron Data
Date: 02/13/97 Time: 09:25:37.41
=> PCR file code: naoxa
=> DAT file code: naoxa
=> Title: Na/COO test P21/a
==> CONDITIONS OF THIS RUN:
=> Global Refinement of X-ray powder diffraction data
Bragg-Brentano or Debye-Scherrer geometry
=> The 5th default profile function was selected
=> Data supplied in free format
=> Wavelengths: 1.54056 1.54439
=> Base of peaks: 2.0*HW* 9.00
=> Cos(Monochromator angle)= 0.7995
=> Absorption correction (muR-eff): 0.0000
==> Angular range, step and number of points:
2Thmin: 10.0000 2Thmax: 130.0000 Step: 0.0200 No. of points: 6001
=> Crystal Structure Refinement for phase: 1
=> Scor: 3.8476
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 50
------------------------------------------------------------------------------
=> Phase No. 1 Na/COO P 21/A
------------------------------------------------------------------------------
=> No. of reflections: 648
==> ATOM PARAMETERS:
Name x sx y sy z sz B sB occ. socc.
NA 0.35423( 6) 0.05875( 13) 0.80439( 17) 0.000( 0) 1.000( 0)
C 0.06382( 13) 0.04012( 33) 0.61304( 49) 0.000( 0) 1.000( 0)
O1 0.15180( 9) -0.11837( 18) 0.65925( 28) 0.000( 0) 1.000( 0)
O2 0.43168( 8) -0.23398( 18) 0.27036( 30) 0.000( 0) 1.000( 0)
=> Anisotropic Betas*1E04
Name B11 B22 B33 B12 B13 B23
sB11 sB22 sB33 sB12 sB13 sB23
NA 49.2 159.9 423.3 -1.8 -38.8 32.0
0.5 1.8 5.4 1.4 2.2 5.3
C 33.5 139.9 106.5 -0.3 41.2 55.4
1.4 4.1 11.1 3.9 5.5 12.6
O1 26.4 147.8 327.4 26.5 -14.6 -27.0
0.8 3.5 10.2 2.4 3.6 8.2
O2 51.6 76.6 289.9 7.4 -14.4 94.4
0.8 2.7 7.6 2.5 3.6 7.1
==> PROFILE PARAMETERS:
=> Cell parameters :
10.42804 0.00015
5.25940 0.00007
3.48397 0.00006
90.00000 0.00000
93.09723 0.00078
90.00000 0.00000
=> Overall scale factor : 0.341635168 0.000728010
=> ETA(p-V) or M(P-VII) : 0.17026 0.00894
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.03528 0.00235
-0.01400 0.00258
0.03396 0.00065
=> Preferred orientation: 1.09497 0.00171
0.00000 0.00000
=> Asymmetry parameters : 0.13667 0.00341
0.05702 0.00067
0.00000 0.00000
0.00000 0.00000
=> X and Y parameters : 0.00569 0.00024
0.00000 0.00000
=> Strain parameters : 0.00000 0.00000
0.00000 0.00000
0.00000 0.00000
=> Size parameters : 0.00000 0.00000
0.00000 0.00000
==> GLOBAL PARAMETERS:
=> Zero-point: -0.0522 0.0010
=> Cos( theta)-shift parameter : 0.0000 0.0000
=> Sin(2theta)-shift parameter : 0.0000 0.0000
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:
=> N-P+C: 5533
=> Rp: 3.98 Rwp: 5.47 Rexp: 1.49 Chi2: 13.4 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 5.71 Rwp: 7.19 Rexp: 1.96 Chi2: 13.4
=> Deviance: 0.757E+05 Dev* : 13.68
=> DW-Stat.: 0.2358 DW-exp: 1.9350
=> N-sigma of the GoF: 653.519
=> Phase: 1
=> Bragg R-factor: 2.56 Vol: 190.800 Fract(%): 0.00
=> Rf-factor= 2.38 ATZ: 0.000 Brindley: 1.0000