checkCIF/PLATON report (basic structural check)
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Datablock: 03src173
| Bond precision: |
= 0.0000 A |
Wavelength=0.71073 |
| Cell: |
a=6.8220(2) |
b=8.2332(2) |
c=8.7991(3) |
|
alpha=64.287(1) |
beta=75.322(1) |
gamma=77.259(2) |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
427.27(2)
|
427.27(2) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
C8 H14 O3
|
C8 H14 O3
|
| Sum formula |
C8 H14 O3
|
C8 H14 O3
|
| Mr |
158.19 |
158.19
|
| Dx,g cm-3 |
0.615 |
0.615
|
| Z |
1 |
1
|
| Mu (mm-1) |
0.046 |
0.046
|
| F000 |
86.0 |
86.0 |
| F000' |
86.05
|
|
| h,k,lmax |
8,10,11 |
8,10,11 |
| Nref |
1981 |
1957 |
| Tmin,Tmax |
0.996,0.999 |
0.987,0.998 |
| Tmin' |
0.994 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.988 |
Theta(max)= 27.570 |
| R(reflections)= 0.0570( 1704) |
wR2(reflections)= 0.1622( 1957) |
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ......... 0.61
Alert level G
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 50.00 Perc.
PLAT793_ALERT_4_G The Model has Chirality at C1 (Verify) .... S
PLAT793_ALERT_4_G The Model has Chirality at C6 (Verify) .... S
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
0 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
|
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.
|
PLATON version of 13/08/2009; check.def file version of 12/08/2009
| Datablock 03src173 - ellipsoid plot |
|
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