checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 03src0294
| Bond precision: |
C-C = 0.0063 A |
Wavelength=0.71073 |
| Cell: |
a=9.1432(1) |
b=9.9264(2) |
c=16.5802(3) |
|
alpha=100.098(1) |
beta=95.733(1) |
gamma=110.706(1) |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
1364.22(4)
|
1364.22(4) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
C12 H12 N2 S2, C7 H9 N2 S, I3, 0.5(I2)
|
?
|
| Sum formula |
C19 H21 I4 N4 S3
|
C19 H21 I4 N4 S3
|
| Mr |
909.21 |
909.18
|
| Dx,g cm-3 |
2.213 |
2.213
|
| Z |
2 |
2
|
| Mu (mm-1) |
4.812 |
4.812
|
| F000 |
846.0 |
846.0 |
| F000' |
843.20
|
|
| h,k,lmax |
11,12,21 |
11,12,21 |
| Nref |
6256 |
6195 |
| Tmin,Tmax |
0.515,0.825 |
0.552,0.831 |
| Tmin' |
0.505 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.990 |
Theta(max)= 27.490 |
| R(reflections)= 0.0367( 5457) |
wR2(reflections)= 0.0970( 6195) |
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 A
PLAT431_ALERT_2_A Short Inter HL..A Contact I3 .. I4 .. 3.31 Ang.
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.08 Ratio
PLAT731_ALERT_1_B Bond Calc 0.94(6), Rep 0.946(10) ...... 6.00 su-Ra
N3 -H3N 1.555 1.555
Alert level C
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT431_ALERT_2_C Short Inter HL..A Contact I1 .. S1 .. 3.59 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of I1
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 100 Deg.
1 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
1 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 03src0294 - ellipsoid plot |
|
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
|