checkCIF/PLATON report (basic structural check)
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Datablock: s92
| Bond precision: |
C-C = 0.0056 A |
Wavelength=0.71073 |
| Cell: |
a=8.7824(2) |
b=9.2084(3) |
c=14.4412(5) |
|
alpha=76.402(1) |
beta=77.220(1) |
gamma=75.718(2) |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
1083.43(6)
|
1083.43(6) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
-P 1 |
| Moiety formula |
2(C21 H35 N2), H2 O, 2(Br)
|
C21 H35 N2, 0.5(H2 O), BR
|
| Sum formula |
C42 H72 Br2 N4 O
|
C21 H36 BR N2 O0.50
|
| Mr |
808.84 |
404.43
|
| Dx,g cm-3 |
1.240 |
1.240
|
| Z |
1 |
2
|
| Mu (mm-1) |
1.905 |
1.905
|
| F000 |
430.0 |
430.0 |
| F000' |
429.55
|
|
| h,k,lmax |
10,10,17 |
10,10,17 |
| Nref |
3819 |
3813 |
| Tmin,Tmax |
0.796,0.927 |
0.763,0.928 |
| Tmin' |
0.751 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.998 |
Theta(max)= 25.030 |
| R(reflections)= 0.0490( 3006) |
wR2(reflections)= 0.1163( 3813) |
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
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
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 25.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
1 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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