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checkCIF/PLATON report (basic structural check)
checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 99scw117
| Bond precision: |
C-C = 0.0062 A |
Wavelength=0.71073 |
| Cell: |
a=12.476(2) |
b=14.045(3) |
c=15.134(3) |
|
alpha=90 |
beta=109.33(3) |
gamma=90 |
|
Calculated |
Reported |
| Volume |
2502.4(10) |
2502.4(8) |
| Space group |
P 21/n |
P2(1)/n |
| Hall group |
-P 2yn |
? |
| Moiety formula |
C11 H10 Cl N3 O2 S
|
?
|
| Sum formula |
C11 H10 Cl N3 O2 S
|
C11 H10 Cl N3 O2 S
|
| Mr |
283.74 |
283.73
|
| Dx,g cm-3 |
1.506 |
1.506
|
| Z |
8 |
8
|
| Mu (mm-1) |
0.469 |
0.469
|
| F000 |
1168.0 |
1168.0 |
| F000' |
1170.58
|
|
| h,k,lmax |
14,16,18 |
14,16,18 |
| Nref |
4426 |
4417 |
| Tmin,Tmax |
0.919,0.954 |
0.919,0.954 |
| Tmin' |
0.869 |
|
| Correction method= 'MULTI-SCAN'
|
|
| Data completeness= Ratio = 1.00 |
Theta(max)= 25.05 |
| R(reflections)= 0.0598( 3306) |
wR2(reflections)= 0.1770( 4417) |
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 B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as multi-scan
WEIGH01_ALERT_1_C Extra text has been found in the
_refine_ls_weighting_scheme field. This should be in the
_refine_ls_weighting_details field.
Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+2.9023
Weighting scheme identified as calc
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
PLAT351_ALERT_3_C Long C-H Bond (0.96A) C29 - H29 ... 1.16 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor N21 - H21B ... ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C11 H10 Cl N3 O2 S
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
4 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
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
|
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 12/04/2005; check.def file version of 22/03/2005
| Datablock 99scw117 - ellipsoid plot |
|
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