[Cod-bugs] COD conversion with HighScore
Saulius Gražulis
grazulis at ibt.lt
Sun Jan 12 21:08:32 EET 2020
Sorry for the previous letter – I hit "Send" instead of "Save"...
to make long story short, I attach to preliminary surveys of mine with
various problems spotted with the Uij values. I examined those that have
Bij > 300 ;)
I hope the files will make sense to you; I can comment on them later if
needed.
As for them bulk of Bij > 10 structures (more than 100 thous. COD
entries!): IMHO, most are legit structures. COD has a lot of organics,
and a lot of large molecules; so B ~ 10.0 does not sound wild to me. I
would expect:
for small, inorganic, very good quality single crystals, minerals, smal
unit cells (B units – Å^2, 8*Pi^2 factor included):
B between 1 and 5 (but I have little experience here, just guessing from
what I seen in the COD and in publications); thus, in the ICSD average
Bij values are expected to be significantly smaller than in the COD :)
For organics, large molecules:
B between 5 and 50 (but again, I have little experience here, just
guessing from what I seen in the COD and in publications);
for proteins, nucleic acids:
B between 20 and 100 (experience with protein crystallography and PDB).
Does this sound very wild to you? :)
Regards,
Saulius
On 2020-01-12 20:59, Saulius Gražulis wrote:
> Dear Thomas,
>
> Below are my ideas regarding high Bij values.
>
> On 2020-01-11 18:47, Thomas Degen wrote:
>> Concerning these many pattern having so many big displacement
>> parameters (which we don't see in other databases)
>
>> My guess is that the Units got confused. So it wasn’t U but the data
>> was given as B or Beta instead (and simply wrongly flagged as U).
>
> This is indeed sometimes the case, but not always.
>
--
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2234367 / phone (office): (+370-5)-2234353
mobile: (+370-684)-49802, (+370-614)-36366
--
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2010272 S.G. Bij instead of Uij
1544873 S.G. Reason for large Uij not clear at all.
1544907 S.G. Reason for large Uij not clear at all. Similar to 1544873
2006293 S.G. Bij instead of Uij
2006294 S.G. Bij instead of Uij
2006295 S.G. Bij instead of Uij
2009417 S.G. Biso instead of Uiso. Bad scale on Uij
2009425 S.G. Bad scale on Uij
2010272 S.G. Bij instead of Uij
4322875 S.G. The first (U11) value on *some*, but not *all*, hydrogens seems to be converted to B instead of U (???)
4061132 S.G. Values for one atom ('C(1)') very large. Problems with refinement?
4114581 S.G. Digits missing from some Uij values?
9009485 S.G. Large negative U23 for some atoms. Problems with refinement?
4115051 S.G. Digits missing from some Uij values?
4115055 S.G. Digits missing from some Uij values?
4115066 S.G. Digits missing from some Uij values?
4116019 S.G. Bij instead of Uij for just one atom? (???) Or refinement problems?
4307487 S.G. Bij instead of Uij for just one atom? (???) Or refinement problems?
4322175 S.G. Digits missing from some Uij values? Problems with refinement?
9004552 S.G. Some atoms seem to have Uij, some probably have Biso specified as U11. Manual data entry error?
9007611 S.G. Heavy atoms seem to have Uij, hydrogens probably have Biso specified as U11. Manual data entry error?
9013813 S.G. Two Uij values stand out. Manual data entry error? (Typed "9" instead of "0"?)
9013821 S.G. One Uij value stands out. Manual data entry error?
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#FILENAME : -
#DATABLCK : 2001154 Biso instead of Uiso
#SPCGRP : I 1 2/a 1
#CELL : 13.0100 9.1620 15.669 90.0 93.251 90.0
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Mn 2.84 0.0356218 2.81258 2.80438
N1 3.05 0.0383848 3.03074 3.01162
N2 3.78 0.0476335 3.76099 3.73237
N3 3.59 0.0452069 3.5694 3.54479
C1 3.16 0.0398607 3.14727 3.12014
C2 4.34 0.0542711 4.28507 4.28573
C3 5.17 0.0649715 5.12994 5.10503
C4 4.37 0.0557018 4.39804 4.3143
C5 3.35 0.0425196 3.35721 3.30748
C6 4.13 0.0518352 4.09274 4.07816
C7 4.15 0.0524458 4.14096 4.09755
Cl 4.43 0.0558107 4.40664 4.37419
OW 9.9 0.120518 9.51573 9.77948
#FILENAME : -
#DATABLCK : 2001156 Biso instead of Uiso
#SPCGRP : P n a 21
#CELL : 17.628 10.1680 6.4960 90.0 90.0 90.0
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Cu 2.509 0.0317867 2.50977 2.47721
Cl1 3.58 0.0454333 3.58727 3.53457
N1 2.08 0.0263333 2.0792 2.05367
N2 3.28 0.0415667 3.28197 3.23843
N3 3.09 0.0390667 3.08458 3.05093
C1 2.18 0.0276667 2.18447 2.15233
C2 2.66 0.0337 2.66085 2.6263
C3 2.78 0.0351667 2.77665 2.74483
C4 2.76 0.0349 2.75559 2.7251
C5 2.33 0.0294667 2.32659 2.30053
C6 2.96 0.0374667 2.95825 2.92253
C7 2.81 0.0356 2.81086 2.7744
Cl2 2.93 0.0370667 2.92667 2.89293
O1 6.9 0.0863333 6.81661 6.81367
O2 10.7 0.135333 10.6855 10.5647
O3 10.6 0.134667 10.6329 10.4653
O4 6.54 0.083 6.55342 6.457
#FILENAME : -
#DATABLCK : 2002110 Bad scaling factor
#SPCGRP : P 1 21/n 1
#CELL : 7.237 14.952 17.07 90.0 95.11 90.0
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Ge(1) 213 212.519 16779.8 0.481174
Ge(2) 231 231.539 18281.6 -0.538594
Ge(3) 216 216.68 17108.4 -0.680009
C(1a) 334 332.912 26285.7 1.08832
C(1b) 378 379.611 29972.9 -1.61086
C(2a) 445 444.796 35119.7 0.204079
C(2b) 422 419.279 33104.9 2.72112
C(3a) 437 436.852 34492.5 0.147532
C(3b) 465 466.97 36870.5 -1.97032
C(4) 187 189.92 14995.5 -2.91964
C(5) 202 203.229 16046.3 -1.22913
C(6) 180 179.555 14177.1 0.444861
C(7) 256 253.395 20007.3 2.60508
C(8) 314 315.279 24893.4 -1.27917
C(9) 314 314.5 24831.9 -0.499907
C(10) 279 281.025 22188.8 -2.02463
C(11) 238 241.259 19049 -3.25866
C(12) 304 304.912 24074.9 -0.911856
C(13) 386 386.298 30500.9 -0.298321
#FILENAME : -
#DATABLCK : 2003303 Biso instead of Uiso
#SPCGRP : P b c a
#CELL : 10.716 17.431 35.029 90 90 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Pt 2.78 0.0351667 2.77665 2.74483
Cl 5.2 0.0666667 5.26379 5.13333
P(1) 4.2 0.0523333 4.13207 4.14767
P(2) 3.43 0.0434667 3.43199 3.38653
Si 2.76 0.035 2.76349 2.725
C(10) 4 0.051 4.0268 3.949
C(11) 5.9 0.0753333 5.94808 5.82467
C(12) 8.5 0.109333 8.63261 8.39067
C(13) 12 0.158 12.4752 11.842
C(14) 12 0.156667 12.3699 11.8433
C(15) 7.2 0.0893333 7.05348 7.11067
C(16) 10.5 0.134667 10.6329 10.3653
C(17) 8.5 0.108667 8.57998 8.39133
C(20) 3.7 0.0466667 3.68465 3.65333
C(21) 4.9 0.062 4.89532 4.838
C(22) 6.7 0.085 6.71133 6.615
C(23) 6.9 0.0873333 6.89556 6.81267
C(24) 7.2 0.093 7.34299 7.107
C(25) 5.6 0.071 5.60594 5.529
C(26) 4.9 0.0616667 4.869 4.83833
C(27) 5.5 0.0696667 5.50066 5.43033
C(30) 3.5 0.0446667 3.52674 3.45533
C(31) 4.4 0.056 4.42158 4.344
C(32) 6.1 0.0766667 6.05336 6.02333
C(33) 7.1 0.0896667 7.0798 7.01033
C(34) 6.4 0.0813333 6.42182 6.31867
C(35) 5.1 0.064 5.05324 5.036
C(40) 3.2 0.0406667 3.21091 3.15933
C(41) 4.4 0.0553333 4.36894 4.34467
C(42) 6.8 0.0856667 6.76397 6.71433
C(43) 6.4 0.081 6.3955 6.319
C(44) 6.2 0.0786667 6.21127 6.12133
C(45) 4.4 0.0553333 4.36894 4.34467
C(50) 4.1 0.0516667 4.07944 4.04833
C(51) 6.4 0.081 6.3955 6.319
C(52) 10 0.131333 10.3697 9.86867
C(53) 10 0.131 10.3433 9.869
C(54) 11 0.140667 11.1066 10.8593
C(55) 7.1 0.0903333 7.13243 7.00967
#FILENAME : -
#DATABLCK : 2003596 Biso instead of Uiso
#SPCGRP : ?
#CELL : 12.258 22.289 13.297 90.0 104.64 90.0
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
C1 3.4 0.0423978 3.34759 3.3576
C2 3.8 0.047631 3.76079 3.75237
C3 4.5 0.0571013 4.50854 4.4429
C4 4.9 0.0614476 4.85171 4.83855
C5 4.7 0.0593944 4.6896 4.64061
C6 3.8 0.0482491 3.8096 3.75175
C7 3.5 0.0443292 3.5001 3.45567
C8 3.4 0.0428073 3.37993 3.35719
C9 3.7 0.0462083 3.64846 3.65379
C10 3.8 0.0478708 3.77973 3.75213
C11 4.9 0.0624026 4.92711 4.8376
C12 3.5 0.0449416 3.54845 3.45506
C13 3.7 0.0471451 3.72243 3.65285
C14 3.1 0.0386847 3.05442 3.06132
C15 3.4 0.0425898 3.36276 3.35741
C16 4.4 0.0550877 4.34955 4.34491
C17 4.2 0.0534569 4.22079 4.14654
C18 4.4 0.0558737 4.41161 4.34413
N20 3.8 0.0480272 3.79208 3.75197
C21 4.9 0.0620265 4.89742 4.83797
C22 5.3 0.0674792 5.32794 5.23252
O23 4.7 0.0591038 4.66665 4.6409
C24 5.2 0.0662444 5.23045 5.13376
C25 5.6 0.0713981 5.63737 5.5286
O26 4.7 0.058989 4.65758 4.64101
C27 4.8 0.0608569 4.80507 4.73914
C28 5.1 0.064195 5.06863 5.03581
N30 3.4 0.0429158 3.3885 3.35708
C31 4.2 0.052665 4.15827 4.14733
C32 4.5 0.0571968 4.51608 4.4428
O33 5.3 0.0545653 4.30831 5.24543
C34 7.4 0.0937846 7.40493 7.30622
C35 6.3 0.079495 6.27667 6.22051
O36 5.4 0.0685669 5.41382 5.33143
C37 5.1 0.0639863 5.05215 5.03601
C38 4.8 0.0607167 4.794 4.73928
Cl40 4.4 0.0553309 4.36876 4.34467
O41 7.7 0.0968755 7.64898 7.60312
O42 9.3 0.117287 9.26058 9.18271
O43 5.8 0.073785 5.82583 5.72622
O44 9.1 0.115164 9.09301 8.98484
Cl50 5.9 0.0747503 5.90205 5.82525
O51 14.8 0.187932 14.8385 14.6121
O52 6.4 0.0816635 6.44789 6.31834
O53 11.1 0.1406 11.1013 10.9594
O54 10.4 0.13218 10.4365 10.2678
O60 4.3 0.0550194 4.34416 4.24498
#FILENAME : -
#DATABLCK : 2004328 Biso instead of Uiso; bad orthogonalisation?
#SPCGRP : P 1 21 1
#CELL : 5.558 8.776 25.153 90 95.46 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
O(1) 4.5 0.066032 5.21368 4.43397
O(2) 4.3 0.0620116 4.89624 4.23799
O(3) 3.2 0.0436389 3.44559 3.15636
O(8) 3.4 0.0446362 3.52433 3.35536
O(17) 10.4 0.169959 13.4195 10.23
O(18) 10.7 0.16486 13.0168 10.5351
N(1) 3.1 0.0431873 3.40993 3.05681
N(16) 7.4 0.116793 9.22161 7.28321
N(1D1) 3.6 0.0485377 3.83238 3.55146
N(1E1) 3 0.0376687 2.9742 2.96233
C(1A) 2.6 0.0349832 2.76216 2.56502
C(1B) 3.4 0.0457167 3.60965 3.35428
C(1G) ? 0.035568 2.80834 .
C(1D1) 3 0.0392694 3.10059 2.96073
C(1E1) 3.5 0.0463733 3.66149 3.45363
C(1') 2.9 0.0370491 2.92528 2.86295
C(1) 3.3 0.042418 3.34919 3.25758
C(4) 3.2 0.0411516 3.2492 3.15885
C(5) 4.3 0.0560594 4.42627 4.24394
C(6) 4.8 0.0752015 5.93767 4.7248
C(7) 5 0.0681749 5.38287 4.93183
C(9) 4.4 0.0562013 4.43748 4.3438
C(10) 3.7 0.0490885 3.87588 3.65091
C(11) 4.9 0.0650801 5.13852 4.83492
C(12) 5.8 0.0826636 6.52686 5.71734
C(13) 5.1 0.0753709 5.95104 5.02463
C(14) 5.5 0.0725431 5.72777 5.42746
C(15) 4.5 0.0580228 4.58129 4.44198
C(19) 3.5 0.0459126 3.62511 3.45409
C(20) 3.4 0.0452414 3.57212 3.35476
C(21) 4.5 0.0580925 4.5868 4.44191
C(22) 5.5 0.0720799 5.6912 5.42792
C(23) 5.6 0.0737394 5.82223 5.52626
C(24) 5.6 0.0744723 5.8801 5.52553
C(25) 4.8 0.0614525 4.8521 4.73855
#FILENAME : -
#DATABLCK : 2004354 Biso instead of Uiso
#SPCGRP : P 1 21 1
#CELL : 6.5104 12.812 13.480 90 98.09 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
O1 8.1 0.103269 8.15377 7.99673
O2 5.1 0.0641378 5.06412 5.03586
O3 9.3 0.117778 9.29937 9.18222
O4 4.9 0.0621834 4.90981 4.83782
O5 6.8 0.086425 6.82384 6.71358
O6 8 0.10084 7.96197 7.89916
C1 6.1 0.0771844 6.09424 6.02282
C2 6.5 0.0820368 6.47737 6.41796
C3 4.8 0.0612902 4.83928 4.73871
C4 4.5 0.057055 4.50488 4.44295
C5 4.3 0.0543344 4.29008 4.24567
C6 5.4 0.0686524 5.42058 5.33135
C7 5.1 0.0648486 5.12024 5.03515
C8 5.7 0.0724619 5.72136 5.62754
C9 5.6 0.0703527 5.55483 5.52965
C10 4.8 0.0605052 4.7773 4.73949
C11 5.7 0.0721742 5.69865 5.62783
C12 7.2 0.0913076 7.20936 7.10869
C13 8.2 0.102512 8.09403 8.09749
C14 6.1 0.0770002 6.07969 6.023
C15 6.7 0.0852912 6.73432 6.61471
C16 6.7 0.0843729 6.66182 6.61563
C17 7.5 0.094867 7.4904 7.40513
C18 5.7 0.0721705 5.69835 5.62783
C19 5.9 0.0752243 5.93947 5.82478
C20 8.4 0.105642 8.34119 8.29436
C21 8.4 0.106476 8.407 8.29352
C22 11.1 0.141797 11.1959 10.9582
#FILENAME : -
#DATABLCK : 2004427 Biso instead of Uiso
#SPCGRP : P 1
#CELL : 8.818 10.8750 12.023 110.450 92.53 107.300
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
C(1) 4.5 0.0570262 4.50261 4.44297
C(2) 4.5 0.0573977 4.53194 4.4426
C(3) 5.5 0.0701884 5.54185 5.42981
C(4) 7.2 0.0904715 7.14335 7.10953
C(5) 6.2 0.0783736 6.18813 6.12163
C(6) 5.4 0.0681098 5.37774 5.33189
C(7) 4.4 0.056191 4.43666 4.34381
C(8) 4.5 0.0572791 4.52258 4.44272
C(9) 4.5 0.056598 4.4688 4.4434
C(10) 5.8 0.0738756 5.83298 5.72612
C(11) 6.4 0.0812821 6.41778 6.31872
C(12) 5.8 0.0738666 5.83228 5.72613
C(13) 5.1 0.0643314 5.0794 5.03567
C(14) 4.4 0.0553756 4.37228 4.34462
C(15) 4.8 0.0604044 4.76934 4.7396
C(16) 5.4 0.0687222 5.42609 5.33128
C(17) 5.4 0.0690746 5.45391 5.33093
C(18) 8 0.101566 8.01936 7.89843
C(19) 6.2 0.0790407 6.2408 6.12096
N(20) 5.3 0.0663862 5.24164 5.23361
C(21) 6 0.0755333 5.96387 5.92447
C(22) 6.7 0.0848301 6.69792 6.61517
C(23) ? 0.0741315 5.85319 .
C(24) 6 0.0755411 5.96448 5.92446
C(25) 7.8 0.0994836 7.85491 7.70052
C(26) ? 0.0805599 6.36075 .
C(27) 7.2 0.0913392 7.21185 7.10866
C(28) 6.8 0.0865476 6.83353 6.71345
C(29) 5.1 0.0639747 5.05124 5.03603
N(30) 5 0.0644557 5.08922 4.93554
C(31) 6.7 0.0847821 6.69413 6.61522
C(32) 8 0.10066 7.94776 7.89934
O(33) 7.4 0.0937322 7.4008 7.30627
C(34) 7.3 0.0922739 7.28565 7.20773
C(35) 7.6 0.0956405 7.55147 7.50436
O(36) 6.5 0.0819111 6.46744 6.41809
C(37) 6.9 0.0871171 6.87849 6.81288
C(38) 6.7 0.0843316 6.65856 6.61567
Cl(40) ? 0.100098 7.90346 .
O(41) 22.9 0.291049 22.9803 22.609
O(42) 12.9 0.163155 12.8822 12.7368
O(43) 16 0.202759 16.0092 15.7972
O(44) 12.8 0.162016 12.7922 12.638
Cl(50) 6.6 0.08388 6.6229 6.51612
O(51) 10.6 0.133352 10.5291 10.4666
O(52) 11.1 0.139889 11.0452 10.9601
O(53) 22.8 0.289248 22.8381 22.5108
O(54) 18.6 0.236397 18.6652 18.3636
C(60) 8.2 0.103389 8.16325 8.09661
C(61) 11.9 0.150749 11.9027 11.7493
C(62) 9.2 0.116859 9.22681 9.08314
C(63) 9.8 0.124247 9.81012 9.67575
C(64) 7.3 0.0923937 7.29511 7.20761
C(65) 11.3 0.143266 11.3118 11.1567
C(66) 13.3 0.168505 13.3046 13.1315
#FILENAME : -
#DATABLCK : 2004531 Biso instead of Uiso
#SPCGRP : P 1 21 1
#CELL : 8.4670 5.5260 35.792 90.00 90.290 90.00
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
C1 4.6 0.0580757 4.58548 4.54192
C2 5 0.0634422 5.00919 4.93656
C3 5 0.0629334 4.96903 4.93707
C4 4.3 0.0539265 4.25786 4.24607
C5 4.5 0.0570347 4.50328 4.44297
C6 4.7 0.0592684 4.67964 4.64073
O7 4.8 0.0611886 4.83126 4.73881
C8 4.2 0.0537454 4.24357 4.14625
O9 5.5 0.0694109 5.48047 5.43059
C10 4 0.0501824 3.96224 3.94982
C11 4.5 0.0565054 4.46149 4.44349
C12 4.7 0.0593125 4.68313 4.64069
C13 4.5 0.0565447 4.46459 4.44346
C14 5.2 0.0652954 5.15552 5.1347
C15 4.7 0.0596263 4.7079 4.64037
C16 5 0.0628145 4.95963 4.93719
C17 4.7 0.0598285 4.72387 4.64017
O18 5.1 0.0639832 5.05191 5.03602
C19 4.8 0.0602788 4.75942 4.73972
C20 4.4 0.055801 4.40587 4.3442
C21 5 0.0630735 4.98008 4.93693
C22 4.8 0.0602384 4.75623 4.73976
C23 4.1 0.0524255 4.13935 4.04757
C24 4.9 0.061626 4.8658 4.83837
C25 4.9 0.0625705 4.94037 4.83743
C26 4.8 0.0608707 4.80616 4.73913
C27 4.9 0.0620107 4.89617 4.83799
C28 5.2 0.065827 5.19749 5.13417
C29 5.6 0.0709611 5.60286 5.52904
C30 6.4 0.0803419 6.34354 6.31966
C31 7.7 0.0968847 7.64971 7.60312
C32 5.5 0.0695243 5.48942 5.43048
O33 7 0.0884006 6.97983 6.9116
O34 8.6 0.108497 8.56655 8.4915
C35 7.9 0.099959 7.89245 7.80004
C36 9.9 0.125471 9.90683 9.77453
C37 10.3 0.130167 10.2776 10.1698
C38 12.5 0.158403 12.507 12.3416
C39 14.3 0.18153 14.333 14.1185
C40 13 0.164873 13.0179 12.8351
C41 15.8 0.200151 15.8033 15.5998
C42 15.1 0.190985 15.0796 14.909
#FILENAME : -
#DATABLCK : 2004782 Biso instead of Uiso
#SPCGRP : P 1 21 1
#CELL : 11.494 6.263 12.479 90.00 111.01 90.00
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
O1 5.3 0.0678492 5.35716 5.23215
O2 5.1 0.0649676 5.12964 5.03503
N1 4.1 0.0523023 4.12963 4.0477
N2 3.4 0.0428302 3.38173 3.35717
C1 5.1 0.0637412 5.0328 5.03626
C2 5.5 0.0704409 5.56179 5.42956
C3 5.1 0.0638661 5.04267 5.03613
C4 4.9 0.0614029 4.84818 4.8386
C5 4 0.0501929 3.96307 3.94981
C6 4.2 0.0538729 4.25363 4.14613
C7 3.9 0.0482498 3.80965 3.85175
C8 3.2 0.0403431 3.18536 3.15966
C9 4.1 0.051439 4.06146 4.04856
C10 5.1 0.0648704 5.12196 5.03513
C11 4.9 0.0618926 4.88685 4.83811
C12 4.5 0.0571842 4.51509 4.44282
C13 3.9 0.0495166 3.90967 3.85048
C14 3.7 0.0466836 3.68599 3.65332
C15 4 0.0504341 3.98212 3.94957
C16 5 0.0638444 5.04095 4.93616
C17 6.8 0.0869143 6.86248 6.71309
C18 7.4 0.0945233 7.46326 7.30548
C19 5.5 0.0699076 5.51968 5.43009
C20 4.6 0.0579282 4.57383 4.54207
#FILENAME : -
#DATABLCK : 2004836 Biso instead of Uiso
#SPCGRP : P b c a
#CELL : 8.752 27.084 17.973 90.00 90.00 90.00
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Cl 4.93 0.0624667 4.93217 4.86753
Ow1 6.6 0.083 6.55342 6.517
Ow2 5.9 0.0746667 5.89544 5.82533
O1 4.6 0.0583333 4.60582 4.54167
O2 4.9 0.0616667 4.869 4.83833
N 3.4 0.043 3.39514 3.357
C1 11.7 0.149 11.7646 11.551
C2 7.3 0.092 7.26403 7.208
C3 5.7 0.072 5.68489 5.628
C4 4.3 0.054 4.26367 4.246
C5 4.2 0.0536667 4.23735 4.14633
C6 3.8 0.0476667 3.76361 3.75233
C7 4.8 0.0606667 4.79005 4.73933
C8 4.9 0.0623333 4.92164 4.83767
C9 4.8 0.0613333 4.84269 4.73867
C10 3.5 0.044 3.4741 3.456
C11 4.3 0.055 4.34263 4.245
C12 4.7 0.059 4.65845 4.641
C13 6.8 0.086 6.79029 6.714
C14 11.7 0.146667 11.5803 11.5533
C15 16.6 0.209 16.502 16.391
C16 5 0.063 4.97428 4.937
#FILENAME : -
#DATABLCK : 2005572 Biso instead of Uiso
#SPCGRP : P 1 21/n 1
#CELL : 7.755 15.352 13.508 90 95.73 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
O1 6.7 0.0845623 6.67677 6.61544
N1 4.5 0.0570088 4.50123 4.44299
C1 3.3 0.0421452 3.32765 3.25785
C2 3.2 0.0406701 3.21118 3.15933
C3 3.3 0.0418348 3.30314 3.25817
O4A 4.9 0.0623551 4.92336 4.83764
O4B 5.7 0.0721329 5.69539 5.62787
N4 3.9 0.0499564 3.9444 3.85004
C4 3.2 0.0403167 3.18328 3.15968
C5 3.7 0.0472499 3.7307 3.65275
C6 3.8 0.0484924 3.8288 3.75151
C7 3.4 0.0428852 3.38608 3.35711
O8 4.8 0.0607386 4.79573 4.73926
C8 3.5 0.0445821 3.52006 3.45542
O9A 9.3 0.117961 9.31383 9.18204
O9B 6 0.0765908 6.04736 5.92341
N9 4.6 0.0580509 4.58351 4.54195
C9 3.6 0.0454242 3.58655 3.55458
C10 3.5 0.0448348 3.54001 3.45517
O11A 6.2 0.0780314 6.16111 6.12197
O11B 6.3 0.0801367 6.32734 6.21986
N11 4.6 0.0577578 4.56037 4.54224
C11 3.6 0.0453832 3.58332 3.55462
C12 3.5 0.0451614 3.5658 3.45484
O13 4.7 0.0591293 4.66866 4.64087
C13 4.1 0.0516162 4.07545 4.04838
C14 7.1 0.0899944 7.10567 7.01001
#FILENAME : -
#DATABLCK : 2006511 Biso instead of Uiso; problems with orthogonalisation?
#SPCGRP : C 1 2/c 1
#CELL : 17.427 10.021 28.639 90 106.710 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
W 3.565 0.0451661 3.56617 3.51983
Cu 4.51 0.0571076 4.50904 4.45289
S 5.5 0.0696131 5.49643 5.43039
S1 5.07 0.0644667 5.09009 5.00553
S2 4.94 0.0626713 4.94833 4.87733
P 3.74 0.0474147 3.74371 3.69259
N1 6.6 0.0830345 6.55614 6.51697
N2 7.1 0.0908511 7.17332 7.00915
C1 5 0.0638708 5.04304 4.93613
C2 7.7 0.0969916 7.65815 7.60301
C3 9 0.114016 9.00233 8.88598
C4 9.1 0.115556 9.12396 8.98444
C11 3.9 0.0487161 3.84647 3.85128
C12 4.4 0.0559772 4.41978 4.34402
C13 5.5 0.0691185 5.45738 5.43088
C14 6.3 0.0796505 6.28895 6.22035
C15 6.1 0.077855 6.14718 6.02215
C16 5.1 0.0648497 5.12033 5.03515
C21 3.8 0.048461 3.82633 3.75154
C22 6.5 0.082703 6.52997 6.4173
C23 8.2 0.103491 8.17136 8.09651
C24 6.9 0.087914 6.94141 6.81209
C25 7 0.0883528 6.97606 6.91165
C26 5.8 0.073625 5.8132 5.72638
C31 3.7 0.0472072 3.72733 3.65279
C32 4.8 0.060027 4.73955 4.73997
C33 6.4 0.0802366 6.33523 6.31976
C34 7.5 0.0947773 7.48332 7.40522
C35 7.4 0.0940877 7.42887 7.30591
C36 6 0.0754592 5.95802 5.92454
#FILENAME : -
#DATABLCK : 2011176 Biso instead of Uiso
#SPCGRP : P 1 21/n 1
#CELL : 11.226 17.836 12.932 90 111.320 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Ni 2.89 0.036551 2.88595 2.85345
P1 2.92 0.0369707 2.91909 2.88303
P2 2.9 0.0366646 2.89492 2.86334
C1 3.1 0.0386807 3.05411 3.06132
C11 3.4 0.042888 3.3863 3.35711
C12 5.9 0.0750032 5.92201 5.825
C13 7.3 0.0924345 7.29834 7.20757
C14 6.6 0.083577 6.59898 6.51642
C15 5.6 0.0705313 5.56893 5.52947
C16 4.5 0.0565032 4.46132 4.4435
C21 3.2 0.0407939 3.22096 3.15921
C22 4.5 0.056846 4.48838 4.44315
C23 6 0.0759255 5.99484 5.92407
C24 6.6 0.0839544 6.62877 6.51605
C25 7.2 0.091586 7.23134 7.10841
C26 5.2 0.066142 5.22236 5.13386
C31 3.2 0.0401048 3.16655 3.1599
C32 4.3 0.0538948 4.25536 4.24611
C33 5.7 0.0717551 5.66556 5.62824
C34 6.1 0.0778254 6.14485 6.02217
C35 5.7 0.0726034 5.73253 5.6274
C36 4.4 0.0556512 4.39404 4.34435
C41 3.1 0.0390968 3.08696 3.0609
C42 4.1 0.0514515 4.06245 4.04855
C43 5.5 0.069518 5.48892 5.43048
C44 6.4 0.0806753 6.36987 6.31932
C45 6.6 0.083402 6.58516 6.5166
C46 4.7 0.0593762 4.68816 4.64062
Cl 4.1 0.0521929 4.12098 4.04781
O1 4.8 0.0611488 4.82811 4.73885
O2 7.1 0.0900569 7.11061 7.00994
O3 7.5 0.0953584 7.5292 7.40464
O4 6.9 0.0872812 6.89144 6.81272
#FILENAME : -
#DATABLCK : 2201604 Negative Uiso; Bad refinement?
#SPCGRP : P -1
#CELL : 13.0046 14.0710 7.9235 92.79 96.95 71.850
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
O1 0.0628 0.0628959 4.96606 -9.58864e-05
O2 0.0594 0.0596658 4.71103 -0.000265847
O3 0.0611 0.061685 4.87046 -0.000585041
O4 0.0676 0.0676883 5.34446 -8.83306e-05
O5 0.159 0.159095 12.5617 -9.53698e-05
N1 0.077 0.0774591 6.11592 -0.000459093
N2 0.156 0.156471 12.3545 -0.000471004
C1 0.0637 0.0635402 5.01693 0.000159816
C2 0.08 0.0807714 6.37745 -0.00077136
C3 0.101 0.100604 7.94334 0.000396444
C4 0.116 0.116082 9.16549 -8.22559e-05
C5 0.122 0.122583 9.67873 -0.00058261
C6 0.094 0.0934881 7.38153 0.00051188
C7 0.0592 0.05936 4.68688 -0.00016004
C8 0.07 0.0703537 5.5549 -0.000353692
C9 0.089 0.088551 6.9917 0.000449044
C10 0.098 0.0980264 7.73985 -2.63949e-05
C11 0.107 0.107045 8.45192 -4.47593e-05
C12 0.083 0.0833444 6.58061 -0.000344364
C13 0.0538 0.0538215 4.24957 -2.14623e-05
C14 0.075 0.0747864 5.9049 0.000213622
C15 0.099 0.0994125 7.8493 -0.000412512
C16 0.096 0.0965774 7.62545 -0.000577425
C17 0.094 0.0940017 7.42208 -1.71541e-06
C18 0.075 0.0746367 5.89308 0.000363303
C19 0.119 0.118804 9.38038 0.000196155
C20 0.146 0.145989 11.5269 1.0669e-05
C21 0.186 0.18635 14.7136 -0.000350416
C22 0.252 -1.10958 -87.6089 1.36158
C23 0.179 0.180816 14.2766 -0.00181579
C24 0.269 0.268135 21.1711 0.000865204
C25 0.219 0.219554 17.3353 -0.000553881
B1 0.058 0.0580198 4.58106 -1.98282e-05
B2 0.0531 0.0533523 4.21253 -0.000252258
B3 0.0518 0.0516985 4.08195 0.000101496
#FILENAME : -
#DATABLCK : 4114580 Negative Uiso; Bad refinement?
#SPCGRP : C 1 c 1
#CELL : 36.389 13.313 12.704 90 104.98 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Co(1) 0.0259 0.0258513 2.04114 4.87133e-05
Co(2) 0.0287 0.0287028 2.26628 -2.77274e-06
Cl(1) 0.0458 0.0459019 3.62427 -0.000101857
Cl(2) 0.0627 0.0627131 4.95163 -1.30672e-05
Cl(3) 0.0536 0.0535627 4.22914 3.72916e-05
Cl(4) 0.0427 0.0427121 3.37241 -1.20884e-05
Cl(5) 0.0562 0.0561072 4.43005 9.27896e-05
Cl(6) 0.0701 0.0701564 5.53932 -5.63604e-05
O(1) 0.103 0.102678 8.10716 0.000321606
O(2) 0.064 0.0644747 5.09072 -0.000474706
O(3) 0.089 0.0889434 7.02269 5.65995e-05
O(4) 0.092 0.0915486 7.22839 0.000451386
O(5) 0.243 0.245752 19.4038 -0.0027519
O(6) 0.116 0.115588 9.12647 0.000411959
O(7) 0.135 0.135312 10.6838 -0.00031227
O(8) 0.178 -2.93053 -231.385 3.10853
O(9) 0.105 0.104677 8.26496 0.000323111
O(10) 0.097 0.0966181 7.62866 0.000381922
O(11) 0.126 0.127992 10.1059 -0.00199219
O(12) 0.082 0.0814453 6.43066 0.00055468
O(13) 0.052 0.0519199 4.09943 8.00927e-05
O(14) 0.079 0.0786272 6.20815 0.00037282
O(15) 0.097 0.0968904 7.65016 0.000109555
O(16) 0.075 0.0744841 5.88103 0.000515858
O(17) 0.09 0.0899481 7.10202 5.18604e-05
O(18) 0.096 0.0956984 7.55604 0.000301634
O(19) 0.102 0.101154 7.98682 0.000845801
O(20) 0.09 0.0900831 7.11268 -8.30896e-05
O(21) 0.212 0.211727 16.7173 0.000273182
O(22) 0.198 0.203037 16.0311 -0.00503658
O(23) 0.13 0.129207 10.2018 0.000793294
O(24) 0.24 0.236969 18.7103 0.00303125
O(25) 0.106 0.106323 8.3949 -0.000322707
O(26) 0.174 0.174116 13.7476 -0.00011579
N(1) 0.049 0.0490333 3.87151 -3.33029e-05
N(2) 0.035 0.0345501 2.72797 0.000449861
N(3) 0.034 0.034259 2.70498 -0.000259016
N(4) 0.056 0.0563721 4.45096 -0.000372118
N(5) 0.03 0.0302043 2.38483 -0.000204276
N(6) 0.031 0.0311874 2.46246 -0.00018742
N(7) 0.063 0.062658 4.94728 0.000342023
N(8) 0.028 0.0276686 2.18463 0.000331355
N(9) 0.034 0.0343009 2.70829 -0.000300894
N(10) 0.059 0.0593491 4.68602 -0.000349114
N(11) 0.048 0.0475667 3.75572 0.000433299
N(12) 0.039 0.0395325 3.12136 -0.000532539
N(13) 0.034 0.0337884 2.66782 0.000211617
N(14) 0.041 0.0415278 3.2789 -0.000527802
N(15) 0.036 0.0355806 2.80933 0.000419358
N(16) 0.033 0.0335615 2.64991 -0.000561475
N(17) 0.053 0.0528282 4.17115 0.000171755
N(18) 0.033 0.032741 2.58513 0.000258976
N(19) 0.035 0.0350443 2.76698 -4.42662e-05
N(20) 0.065 0.0651542 5.14437 -0.000154236
C(1) 0.05 0.0493421 3.8959 0.000657896
C(2) 0.038 0.0377587 2.98131 0.000241297
C(3) 0.039 0.0394269 3.11302 -0.000426858
C(4) 0.042 0.0415677 3.28206 0.00043226
C(5) 0.064 0.0636902 5.02877 0.000309838
C(6) 0.046 0.0461527 3.64407 -0.000152669
C(7) 0.053 0.0533226 4.21018 -0.000322565
C(8) 0.061 0.0605407 4.7801 0.000459296
C(9) 0.046 0.0464724 3.66931 -0.000472356
C(10) 0.042 0.0418795 3.30667 0.000120481
C(11) 0.04 0.0405142 3.19887 -0.000514155
C(12) 0.045 0.0450678 3.55841 -6.77984e-05
C(13) 0.046 0.0454786 3.59085 0.000521379
C(14) 0.038 0.0380674 3.00568 -6.73872e-05
C(15) 0.05 0.0497558 3.92856 0.000244174
C(16) 0.044 0.0433693 3.4243 0.000630719
C(17) 0.085 0.0851311 6.72168 -0.000131115
C(18) 0.048 0.0483318 3.81612 -0.000331768
C(19) 0.059 0.0588819 4.64913 0.000118131
C(20) 0.042 0.0415248 3.27867 0.000475215
C(21) 0.029 0.0294895 2.3284 -0.000489506
C(22) 0.037 0.0370486 2.92524 -4.86312e-05
C(23) 0.056 0.0563275 4.44744 -0.000327481
C(24) 0.037 0.0370117 2.92232 -1.16706e-05
C(25) 0.047 0.0470587 3.71561 -5.86961e-05
C(26) 0.039 0.0389617 3.07629 3.82936e-05
C(27) 0.033 0.0329014 2.59779 9.85545e-05
C(28) 0.04 0.0404011 3.18994 -0.000401093
C(29) 0.046 0.0459578 3.62868 4.22474e-05
C(30) 0.044 0.0440154 3.47531 -1.53692e-05
C(31) 0.047 0.0470756 3.71694 -7.55912e-05
C(32) 0.047 0.0470939 3.71839 -9.3936e-05
C(33) 0.039 0.0387579 3.0602 0.00024212
C(34) 0.038 0.0380208 3.002 -2.07729e-05
C(35) 0.053 0.0543288 4.28963 -0.00132875
C(36) 0.05 0.0499617 3.94482 3.82936e-05
#FILENAME : -
#DATABLCK : 4115051 Negative Uiso; Bad refinement?
#SPCGRP : C 1 2/c 1
#CELL : 13.531 15.432 14.2106 90 95.896 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
F(1) 0.0198 0.0197746 1.56134 2.53504e-05
F(2) 0.0196 0.0196691 1.55301 -6.91144e-05
N(1) 0.0287 0.0289157 2.28309 -0.000215678
N(2) 0.0245 0.0245518 1.93854 -5.18497e-05
C(1) 0.0139 0.0135406 1.06912 0.000359397
C(2) 0.0144 -1.57748 -124.553 1.59188
C(3) 0.0131 0.0130417 1.02973 5.8275e-05
C(4) 0.012 0.0122003 0.963301 -0.000200348
C(5) 0.0123 -2.61766 -206.682 2.62996
C(6) 0.0142 0.0143756 1.13505 -0.000175624
C(7) 0.0242 0.0242157 1.91199 -1.56984e-05
C(8) 0.038 0.037943 2.99586 5.70218e-05
C(9) 0.0191 0.0192327 1.51855 -0.000132719
C(10) 0.0204 0.0204785 1.61692 -7.85091e-05
C(11) 0.016 0.015931 1.25786 6.89978e-05
C(12) 0.0191 0.0192294 1.51829 -0.000129352
C(13) 0.018 0.0185127 1.46171 -0.000512746
C(14) 0.014 0.0138904 1.09674 0.000109592
C(15) 0.0227 0.0227458 1.79594 -4.58158e-05
C(16) 0.013 0.0131418 1.03763 -0.0001418
C(17) 0.0147 0.0145032 1.14513 0.000196804
C(18) 0.0132 0.0130664 1.03168 0.000133579
C(19) 0.015 0.0151527 1.19641 -0.000152653
C(20) 0.019 0.0189544 1.49658 4.56216e-05
C(21) 0.017 0.0169577 1.33893 4.22552e-05
#FILENAME : -
#DATABLCK : 4115055 Negative Uiso; Bad refinement?
#SPCGRP : C 1 2/c 1
#CELL : 25.664 8.2817 21.057 90 144.662 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
F(1) 0.0232 0.0231824 1.83041 1.75588e-05
F(2) 0.022 0.0219581 1.73374 4.18696e-05
N(1) 0.0272 -47.0676 -3716.31 47.0948
N(2) 0.0262 0.0251861 1.98862 0.00101389
C(1) 0.015 0.0155217 1.22554 -0.000521695
C(2) 0.0142 0.0138259 1.09165 0.00037407
C(3) 0.0146 0.0142415 1.12446 0.000358495
C(4) 0.0136 0.0135865 1.07275 1.34594e-05
C(5) 0.0138 0.0141773 1.11939 -0.000377256
C(6) 0.0177 -22.7178 -1793.73 22.7355
C(7) 0.0146 0.0145439 1.14834 5.6093e-05
C(8) 0.0188 0.0177211 1.3992 0.0010789
C(9) 0.0216 0.0217477 1.71713 -0.000147684
C(10) 0.0202 -27.5877 -2178.23 27.6079
C(11) 0.019 0.0205388 1.62168 -0.00153878
C(12) 0.0161 0.0157899 1.24672 0.000310055
C(13) 0.0148 0.0149345 1.17918 -0.000134512
C(14) 0.0156 0.01584 1.25067 -0.000239972
C(16) 0.0158 0.0156134 1.23278 0.000186613
C(17) 0.0194 0.0184426 1.45617 0.000957386
C(18) 0.019 -25.9647 -2050.09 25.9837
#FILENAME : -
#DATABLCK : 4115066 Negative Uiso; Bad refinement?
#SPCGRP : P 1 n 1
#CELL : 10.364 9.406 15.504 90 107.08 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
N(1) 0.034 0.0342028 2.70054 -0.000202785
N(2) 0.0329 0.032951 2.60171 -5.10311e-05
N(3) 0.0418 0.0418908 3.30756 -9.07899e-05
N(4) 0.041 0.0409096 3.23009 9.04462e-05
C(1) 0.0206 0.0203931 1.61017 0.000206903
C(2) 0.0198 0.0194484 1.53558 0.000351637
C(3) 0.0189 -1.47953 -116.819 1.49843
C(4) 0.0182 0.0177728 1.40329 0.000427176
C(5) 0.0184 0.0182347 1.43976 0.000165269
C(6) 0.0193 -1.4791 -116.785 1.4984
C(7) 0.0252 0.0253328 2.0002 -0.000132797
C(8) 0.023 0.0233999 1.84758 -0.00039993
C(9) 0.022 0.0222486 1.75668 -0.000248579
C(10) 0.0235 0.0239212 1.88875 -0.00042124
C(11) 0.0191 0.0193939 1.53128 -0.000293936
C(12) 0.018 0.0178472 1.40915 0.000152849
C(13) 0.0193 0.0193948 1.53135 -9.47745e-05
C(14) 0.0185 0.0182034 1.43729 0.000296557
C(15) 0.019 0.0193948 1.53135 -0.000394775
C(16) 0.0199 0.0202771 1.60101 -0.00037708
C(17) 0.0232 0.023161 1.82872 3.89957e-05
C(18) 0.0316 0.0312997 2.47133 0.000300291
C(19) 0.0245 0.0244391 1.92963 6.09286e-05
C(20) 0.0225 0.0227018 1.79246 -0.000201794
C(21) 0.0274 0.0273438 2.15898 5.6175e-05
C(22) 0.0213 0.0214969 1.69732 -0.000196854
C(23) 0.0232 0.0227001 1.79233 0.000499883
C(24) 0.0296 0.0294171 2.32268 0.000182926
C(25) 0.0222 0.021979 1.73539 0.000220978
C(26) 0.0241 0.0241695 1.90835 -6.95153e-05
C(27) 0.0281 0.0278439 2.19846 0.000256146
C(28) 0.0229 0.0232571 1.83631 -0.00035709
C(29) 0.0251 0.0248821 1.96461 0.000217902
C(30) 0.022 0.0219084 1.72982 9.1588e-05
C(31) 0.0243 0.0242078 1.91137 9.22404e-05
C(32) 0.0205 0.0203 1.60283 0.000199962
C(33) 0.024 0.0238225 1.88095 0.000177485
C(34) 0.0244 0.0242434 1.91418 0.000156577
C(35) 0.0229 0.0229407 1.81133 -4.072e-05
C(36) 0.0228 0.022638 1.78743 0.000161983
C(37) 0.0211 0.0211677 1.67134 -6.77473e-05
C(38) 0.0265 0.0266363 2.10312 -0.000136339
C(39) 0.0329 0.0327367 2.58479 0.000163259
C(40) 0.0309 0.030798 2.43171 0.000101998
#FILENAME : -
#DATABLCK : 4320747 Biso instead of Uiso
#SPCGRP : P 1 2/n 1
#CELL : 8.428 9.605 15.096 90. 104.35 90.
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Cu 3.92 0.0496072 3.91683 3.87039
Cl 5.08 0.0643338 5.07959 5.01567
S(1) 4.71 0.0596868 4.71268 4.65031
S(2) 4.09 0.051875 4.09589 4.03812
O(1) 11.7 0.147647 11.6577 11.5524
O(2) 14.2 0.179247 14.1527 14.0208
O(3) 12 0.153551 12.1239 11.8464
O(4) 16.1 0.204606 16.155 15.8954
N(1) 4.7 0.0596083 4.70648 4.64039
N(2) 4.01 0.0506607 4.00001 3.95934
C(1) 4 0.0507388 4.00617 3.94926
C(2) 7.2 0.0910903 7.1922 7.10891
C(3) 7.9 0.0997822 7.87849 7.80022
C(4) 3.69 0.04672 3.68887 3.64328
C(5) 5.7 0.07274 5.74332 5.62726
C(6) 5.9 0.0747572 5.90259 5.82524
H(1) 4.5 0.0243645 1.92374 4.47564
0.14(1) ? 0.0506667 4.00048 .
H(8) 4.2 0.0460469 3.63572 4.15395
0.1520 ? 0.0333333 2.63189 .
#FILENAME : -
#DATABLCK : 4321814 Biso instead of Uiso
#SPCGRP : C m c 21
#CELL : 11.889 33.380 9.012 90 90 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
CU1 2.5 0.0316667 2.5003 2.46833
CU2 2.9 0.0366667 2.89508 2.86333
CU3 3 0.038 3.00036 2.962
CU4 2.9 0.0366667 2.89508 2.86333
CU5 2.91 0.037 2.9214 2.873
CU6 3.8 0.0482667 3.81098 3.75173
N21 3.3 0.041 3.23723 3.259
N31 2.8 0.0356667 2.81613 2.76433
N61 3.2 0.0403333 3.18459 3.15967
C21 9 0.113333 8.94844 8.88667
C22 9 0.11 8.68525 8.89
C23 5.4 0.0683333 5.39538 5.33167
C31 9 0.113333 8.94844 8.88667
C32 8 0.1 7.89568 7.9
C33 5 0.0636667 5.02692 4.93633
C61 10 0.130333 10.2907 9.86967
C62 9 0.11 8.68525 8.89
C63 10 0.123333 9.73801 9.87667
#FILENAME : -
#DATABLCK : 4323429 Biso instead of Uiso
#SPCGRP : P 1 2/c 1
#CELL : 13.372 9.198 16.872 90 93.93 90
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Zn 3.85 0.0487409 3.84842 3.80126
S(1) 4.2 0.0531509 4.19663 4.14685
S(2) 4.81 0.060901 4.80855 4.7491
N(1) 7.5 0.0954061 7.53296 7.40459
N(2) 9.1 0.115668 9.13279 8.98433
N(3) 4 0.0513102 4.05129 3.94869
N(4) 4 0.0512199 4.04416 3.94878
C(1) 3.8 0.0482658 3.81092 3.75173
C(2) 4.2 0.0534573 4.22082 4.14654
C(3) 5 0.0630907 4.98144 4.93691
C(4) 5.8 0.0731797 5.77803 5.72682
C(12) 5.1 0.064069 5.05868 5.03593
C(13) 5.5 0.0695986 5.49529 5.4304
C(14) 4.9 0.0624153 4.92811 4.83758
C(15) 5.8 0.0728891 5.75509 5.72711
C(16) 5.3 0.0667988 5.27423 5.2332
C(17) 7.3 0.092949 7.33896 7.20705
C(22) 5.3 0.0673052 5.3142 5.23269
C(23) 6.5 0.0826256 6.52386 6.41737
C(24) 5.5 0.0695571 5.49201 5.43044
C(25) 5.1 0.0646379 5.1036 5.03536
C(26) 4.5 0.0570353 4.50333 4.44296
C(27) 9.7 0.122919 9.70531 9.57708
#FILENAME : -
#DATABLCK : 8101564 Biso instead of Uiso
#SPCGRP : C 1 2/c 1
#CELL : 22.598 11.626 18.539 90.00 116.37 90.00
#@ label Uiso(CIF) Ueq(comp) Beq(comp) diff
Au1 6.99 0.0885192 6.9892 6.90148
P1 6.3 0.0796392 6.28806 6.22036
N1 6.9 0.087013 6.87027 6.81299
N2 8 0.0978322 7.72452 7.90217
C3 11 0.138075 10.902 10.8619
C4 12 0.150121 11.8531 11.8499
C5 11 0.136648 10.7893 10.8634
C6 11 0.131269 10.3646 10.8687
C7 8 0.097724 7.71598 7.90228
C11 6.5 0.08065 6.36787 6.41935
C12 7 0.0935714 7.3881 6.90643
C13 9 0.117368 9.26704 8.88263
C14 9 0.116137 9.16984 8.88386
C15 9 0.11977 9.45664 8.88023
C16 8 0.102448 8.08901 7.89755
C17 7 0.09065 7.15744 6.90935
C18 9 0.117668 9.29066 8.88233
C19 9 0.111768 8.82488 8.88823
C20 11 0.140785 11.1159 10.8592
C21 8 0.0974767 7.69645 7.90252
C22 7 0.0863019 6.81412 6.9137
C23 7.3 0.0904854 7.14444 7.20951
Cl1 9.8 0.124393 9.82169 9.67561
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