checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
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Datablock: 2008src1285
| Bond precision: |
C-C = 0.0040 A |
Wavelength=0.71073 |
| Cell: |
a=6.2780(3) |
b=7.5736(2) |
c=13.9057(7) |
|
alpha=90 |
beta=101.879(2) |
gamma=90 |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
647.02(5) |
647.02(5) |
| Space group |
P 21 |
P21 |
| Hall group |
P 2yb |
? |
| Moiety formula |
C14 H15 N3 O S
|
?
|
| Sum formula |
C14 H15 N3 O S
|
C14 H15 N3 O S
|
| Mr |
273.36 |
273.35
|
| Dx,g cm-3 |
1.403 |
1.403
|
| Z |
2 |
2
|
| Mu (mm-1) |
0.245 |
0.245
|
| F000 |
288.0 |
288.0 |
| F000' |
288.34
|
|
| h,k,lmax |
8,9,18 |
8,9,18 |
| Nref |
1597[ 2966] |
2932 |
| Tmin,Tmax |
0.941,0.985 |
0.941,0.985 |
| Tmin' |
0.941 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 1.84/0.99 |
Theta(max)= 27.470 |
| R(reflections)= 0.0474( 2380) |
wR2(reflections)= 0.1111( 2932) |
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
PLAT410_ALERT_2_C Short Intra H...H Contact H5 .. H8B .. 1.97 Ang.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.47
From the CIF: _reflns_number_total 2932
Count of symmetry unique reflns 1597
Completeness (_total/calc) 183.59%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1335
Fraction of Friedel pairs measured 0.836
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
1 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
0 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 12/11/2008; check.def file version of 12/11/2008
| Datablock 2008src1285 - ellipsoid plot |
|
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