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 = 0.0043 A |
Wavelength=0.71073 |
| Cell: |
a=12.5670(7) |
b=8.9690(13) |
c=21.549(2) |
|
alpha=90 |
beta=94.700(4) |
gamma=90 |
| Temperature: |
293 K |
|
|
|
Calculated |
Reported |
| Volume |
2420.7(4)
|
2420.7(4) |
| Space group |
P 21/c |
P2(1)/c |
| Hall group |
-P 2ybc |
-P 2ybc |
| Moiety formula |
C31 H28 Cl N O
|
?
|
| Sum formula |
C31 H28 Cl N O
|
C31 H28 Cl N O
|
| Mr |
465.99 |
465.99
|
| Dx,g cm-3 |
1.279 |
1.279
|
| Z |
4 |
4
|
| Mu (mm-1) |
0.182 |
0.182
|
| F000 |
984.0 |
984.0 |
| F000' |
984.94
|
|
| h,k,lmax |
15,11,26 |
15,11,26 |
| Nref |
4956 |
4930 |
| Tmin,Tmax |
0.964,0.982 |
|
| Tmin' |
0.964 |
|
| Correction method= Not given |
|
| Data completeness= 0.995 |
Theta(max)= 26.370 |
| R(reflections)= 0.0604( 2967) |
wR2(reflections)= 0.1248( 4930) |
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
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT793_ALERT_4_G The Model has Chirality at C7 (Verify) .... S
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
4 ALERT level G = General alerts; check
7 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
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 13/08/2009; check.def file version of 12/08/2009
| Datablock s92 - ellipsoid plot |
|
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