checkCIF/PLATON report (basic structural check)
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Datablock: 2009src0267
| Bond precision: |
C-C = 0.0061 A |
Wavelength=0.71073 |
| Cell: |
a=12.2480(3) |
b=9.1264(3) |
c=25.8185(7) |
|
alpha=90 |
beta=96.561(2) |
gamma=90 |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
2867.10(14) |
2867.09(14) |
| Space group |
P 21/n |
P21/n |
| Hall group |
-P 2yn |
? |
| Moiety formula |
C25 H45 B O2 P, B0.88 Br0.12 F3.52
|
?
|
| Sum formula |
C25 H45 B1.88 Br0.12 F3.52 O2 P
|
C25 H45 B1.88 Br0.12 F3.52 O2 P
|
| Mr |
505.37 |
505.37
|
| Dx,g cm-3 |
1.171 |
1.171
|
| Z |
4 |
4
|
| Mu (mm-1) |
0.305 |
0.305
|
| F000 |
1085.9 |
1085.0 |
| F000' |
1085.94
|
|
| h,k,lmax |
14,10,30 |
14,10,30 |
| Nref |
5045 |
5030 |
| Tmin,Tmax |
0.975,0.997 |
0.939,0.997 |
| Tmin' |
0.938 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.997 |
Theta(max)= 25.000 |
| R(reflections)= 0.0856( 3524) |
wR2(reflections)= 0.1603( 5030) |
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
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.77 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 7.53
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
PLAT302_ALERT_4_G Note Anion/Solvent Disorder .................... 75.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
3 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
0 ALERT type 3 Indicator that the structure quality may be low
2 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 25/02/2009; check.def file version of 25/02/2009
| Datablock 2009src0267 - ellipsoid plot |
|
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