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checkCIF/PLATON report (basic structural check)
checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 00sot002
| Bond precision: |
C-C = 0.0029 A |
Wavelength=0.71073 |
| Cell: |
a=20.426(4) |
b=5.5841(11) |
c=25.536(5) |
|
alpha=90 |
beta=93.05(3) |
gamma=90 |
|
Calculated |
Reported |
| Volume |
2908.5(10) |
2908.6(10) |
| Space group |
C 2/c |
C2/c |
| Hall group |
-C 2yc |
? |
| Moiety formula |
C15 H17 F3 O3
|
?
|
| Sum formula |
C15 H17 F3 O3
|
C15 H17 F3 O3
|
| Mr |
302.29 |
302.29
|
| Dx,g cm-3 |
1.381 |
1.381
|
| Z |
8 |
8
|
| Mu (mm-1) |
0.120 |
0.120
|
| F000 |
1264.0 |
1264.0 |
| F000' |
1264.93
|
|
| h,k,lmax |
26,7,33 |
26,7,33 |
| Nref |
3334 |
3306 |
| Tmin,Tmax |
0.989,0.991 |
0.794,0.998 |
| Tmin' |
0.959 |
|
| Correction method= 'MULTI-SCANS'
|
|
| Data completeness= Ratio = 0.99 |
Theta(max)= 27.47 |
| R(reflections)= 0.0491( 1816) |
wR2(reflections)= 0.1587( 3306) |
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
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.794 0.998
Tmin(prime) and Tmax expected: 0.959 0.991
RR(prime) = 0.822
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.82
PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized ?
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
Alert level G
ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type
field, which should be only a single keyword. A literature
citation should be included in the _exptl_absorpt_process_details
field.
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
2 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
0 ALERT type 4 Improvement, methodology, query or suggestion
|
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 12/04/2005; check.def file version of 22/03/2005
| Datablock 00sot002 - ellipsoid plot |
|
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