checkCIF/PLATON report (basic structural check)
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Datablock: 2005src1009
| Bond precision: |
C-C = 0.0046 A |
Wavelength=0.71073 |
| Cell: |
a=5.9961(2) |
b=10.4374(5) |
c=11.9315(6) |
|
alpha=109.210(2) |
beta=91.493(3) |
gamma=106.256(2) |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
671.17(5)
|
671.17(5) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
C28 H18 Br2 N2 O4 S2
|
C14 H9 BR N O2 S
|
| Sum formula |
C28 H18 Br2 N2 O4 S2
|
C14 H9 BR N O2 S
|
| Mr |
670.38 |
335.19
|
| Dx,g cm-3 |
1.659 |
1.659
|
| Z |
1 |
2
|
| Mu (mm-1) |
3.213 |
3.213
|
| F000 |
334.0 |
334.0 |
| F000' |
333.81
|
|
| h,k,lmax |
7,13,15 |
7,13,15 |
| Nref |
3099 |
3063 |
| Tmin,Tmax |
0.687,0.799 |
0.467,0.806 |
| Tmin' |
0.403 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.988 |
Theta(max)= 27.480 |
| R(reflections)= 0.0395( 2066) |
wR2(reflections)= 0.1021( 3063) |
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
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 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
0 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 2005src1009 - ellipsoid plot |
|
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