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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: 00tam037
| Bond precision: |
C-C = 0.0040 A |
Wavelength=0.71073 |
| Cell: |
a=6.5117(13) |
b=7.9405(16) |
c=11.213(2) |
|
alpha=75.67(3) |
beta=86.60(3) |
gamma=75.93(3) |
|
Calculated |
Reported |
| Volume |
544.9(2) |
544.88(19) |
| Space group |
P -1 |
P-1 |
| Hall group |
-P 1 |
? |
| Moiety formula |
C9 H9 N3 O2 S2
|
?
|
| Sum formula |
C9 H9 N3 O2 S2
|
C9 H9 N3 O2 S2
|
| Mr |
255.33 |
255.31
|
| Dx,g cm-3 |
1.556 |
1.556
|
| Z |
2 |
2
|
| Mu (mm-1) |
0.476 |
0.476
|
| F000 |
264.0 |
264.0 |
| F000' |
264.59
|
|
| h,k,lmax |
8,10,14 |
8,10,13 |
| Nref |
2501 |
2143 |
| Tmin,Tmax |
0.855,0.954 |
0.855,0.954 |
| Tmin' |
0.847 |
|
| Correction method= 'MULTI-SCAN'
|
|
| Data completeness= Ratio = 0.86 |
Theta(max)= 27.46 |
| R(reflections)= 0.0355( 1822) |
wR2(reflections)= 0.1005( 2143) |
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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86
Alert level B
REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 27.46
From the CIF: _diffrn_reflns_theta_full 27.46
From the CIF: _reflns_number_total 2143
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 2501
Completeness (_total/calc) 85.69%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86
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
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
PLAT322_ALERT_2_C Check Hybridisation of S12 in Main Residue . ?
1 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
5 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
0 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 00tam037 - ellipsoid plot |
|
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