checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0461p-1
| Bond precision: |
C-C = 0.0045 A |
Wavelength=0.71073 |
| Cell: |
a=6.1693(5) |
b=7.0845(6) |
c=10.3537(8) |
|
alpha=87.871(5) |
beta=74.394(5) |
gamma=69.471(5) |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
407.34(6) |
407.34(6) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
? |
| Moiety formula |
C8 H5 N3 O S
|
?
|
| Sum formula |
C8 H5 N3 O S
|
C8 H5 N3 O S
|
| Mr |
191.22 |
191.21
|
| Dx,g cm-3 |
1.559 |
1.559
|
| Z |
2 |
2
|
| Mu (mm-1) |
0.353 |
0.353
|
| F000 |
196.0 |
196.0 |
| F000' |
196.31
|
|
| h,k,lmax |
8,9,13 |
7,9,13 |
| Nref |
1862 |
1849 |
| Tmin,Tmax |
0.975,0.996 |
0.962,0.997 |
| Tmin' |
0.962 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.993 |
Theta(max)= 27.480 |
| R(reflections)= 0.0642( 1358) |
wR2(reflections)= 0.1271( 1849) |
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 C
PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 -- C1 .. 5.80 su
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
Alert level G
PLAT301_ALERT_3_G Note Main Residue Disorder .................... 28.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 10
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 500 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 6.30 Deg.
C1 -C5 -C1B 1.555 1.555 1.555
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
6 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
1 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 09/04/2009; check.def file version of 08/04/2009
| Datablock 2009src0461p-1 - ellipsoid plot |
|
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