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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: 2007src0902r
| Bond precision: |
C-C = 0.0073 A |
Wavelength=0.71073 |
| Cell: |
a=7.3730(5) |
b=13.2476(10) |
c=30.324(2) |
|
alpha=90 |
beta=93.123(4) |
gamma=90 |
|
Calculated |
Reported |
| Volume |
2957.5(4) |
2957.5(4) |
| Space group |
P 21/c |
P 2(1)/c |
| Hall group |
-P 2ybc |
? |
| Moiety formula |
C18 H11 Cl Fe N2
|
?
|
| Sum formula |
C18 H11 Cl Fe N2
|
C18 H11 Cl Fe N2
|
| Mr |
346.59 |
346.59
|
| Dx,g cm-3 |
1.557 |
1.557
|
| Z |
8 |
8
|
| Mu (mm-1) |
1.196 |
1.196
|
| F000 |
1408.0 |
1408.0 |
| F000' |
1412.28
|
|
| h,k,lmax |
8,15,36 |
8,15,36 |
| Nref |
5226 |
5192 |
| Tmin,Tmax |
0.818,0.988 |
0.627,0.746 |
| Tmin' |
0.724 |
|
| Correction method= AbsCorr=MULTI-SCAN
|
|
| Data completeness= Ratio = 0.993 |
Theta(max)= 25.030 |
| R(reflections)= 0.0617( 3460) |
wR2(reflections)= 0.1245( 5192) |
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
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.33
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C14 - C17 ... 1.45 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C15 - C18 ... 1.45 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C114 - C117 ... 1.43 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C115 - C118 ... 1.45 Ang.
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 1.325
Tmax scaled 0.988 Tmin scaled 0.831
PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1 (3) 3.80
PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe11 (3) 3.84
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
6 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 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
2 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 23/04/2007; check.def file version of 23/04/2007
| Datablock 2007src0902r - ellipsoid plot |
|
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