checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
| Bond precision: |
C-C = 0.0031 A |
Wavelength=0.71073 |
| Cell: |
a=3.8247(2) |
b=7.8279(4) |
c=17.0839(10) |
|
alpha=99.951(3) |
beta=95.698(3) |
gamma=94.805(4) |
| Temperature: |
150 K |
|
|
|
Calculated |
Reported |
| Volume |
498.63(5)
|
498.63(5) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
? |
| Moiety formula |
C12 H4 N2 S2
|
?
|
| Sum formula |
C12 H4 N2 S2
|
C12 H4 N2 S2
|
| Mr |
240.31 |
240.29
|
| Dx,g cm-3 |
1.601 |
1.600
|
| Z |
2 |
2
|
| Mu (mm-1) |
0.499 |
0.499
|
| F000 |
244.0 |
244.0 |
| F000' |
244.56
|
|
| h,k,lmax |
4,9,20 |
4,9,20 |
| Nref |
1957 |
1942 |
| Tmin,Tmax |
0.928,0.990 |
0.929,0.990 |
| Tmin' |
0.928 |
|
| Data completeness= 0.992 |
Theta(max)= 26.000 |
| R(reflections)= 0.0399( 1517) |
wR2(reflections)= 0.0979( 1942) |
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
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.33 Sigma
Alert level C
WEIGH01_ALERT_1_C Extra text has been found in the
_refine_ls_weighting_scheme field. This should be in the
_refine_ls_weighting_details field.
Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.1615
Weighting scheme identified as calc
PLAT230_ALERT_2_C Hirshfeld Test Diff for C10 -- C12 .. 5.45 su
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C10 - C11 ... 1.43 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C10 - C12 ... 1.44 Ang.
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
Alert level G
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found !
1 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 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 13/08/2009; check.def file version of 12/08/2009
| Datablock s92 - ellipsoid plot |
|
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