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 = 0.0051 A |
Wavelength=0.71073 |
| Cell: |
a=5.0297(1) |
b=10.2309(4) |
c=11.1000(4) |
|
alpha=78.063(1) |
beta=79.047(2) |
gamma=83.871(2) |
| Temperature: |
150 K |
|
|
|
Calculated |
Reported |
| Volume |
547.30(3)
|
547.30(3) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
C14 H14 N4 O2, C6 F4 I2
|
?
|
| Sum formula |
C20 H14 F4 I2 N4 O2
|
C20 H14 F4 I2 N4 O2
|
| Mr |
672.15 |
672.15
|
| Dx,g cm-3 |
2.039 |
2.039
|
| Z |
1 |
1
|
| Mu (mm-1) |
2.932 |
2.932
|
| F000 |
320.0 |
320.0 |
| F000' |
319.21
|
|
| h,k,lmax |
6,12,13 |
6,12,13 |
| Nref |
2150 |
2132 |
| Tmin,Tmax |
0.651,0.746 |
0.668,0.758 |
| Tmin' |
0.638 |
|
| Correction method= EMPIRICAL |
|
| Data completeness= 0.992 |
Theta(max)= 25.990 |
| R(reflections)= 0.0341( 2028) |
wR2(reflections)= 0.0909( 2132) |
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
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.11 Ratio
PLAT431_ALERT_2_A Short Inter HL..A Contact I1 .. N1 .. 2.88 Ang.
Alert level C
PLAT245_ALERT_2_C U(iso) H9B Smaller than U(eq) C9 by ... 0.01 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.06
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C10 - C10_b ... 1.54 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C14 H14 N4 O2
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C6 F4 I2
Alert level G
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio
2 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
1 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
1 ALERT type 3 Indicator that the structure quality may be low
3 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 s92 - ellipsoid plot |
|
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