HTTP/1.1 200 OK
Date: Tue, 20 Sep 2005 12:20:54 GMT
Server: Apache/1.3.33 (Unix) mod_perl/1.29
Connection: close
Content-Type: text/html; charset=ISO-8859-1
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: 99src141
| Bond precision: |
C-C = 0.0041 A |
Wavelength=0.71073 |
| Cell: |
a=10.082(2) |
b=20.406(4) |
c=18.756(4) |
|
alpha=90 |
beta=103.87(3) |
gamma=90 |
|
Calculated |
Reported |
| Volume |
3746.2(14) |
3746.2(13) |
| Space group |
P 21/c |
P2(1)/c |
| Hall group |
-P 2ybc |
? |
| Moiety formula |
C46 H37 O6 Sb
|
?
|
| Sum formula |
C46 H37 O6 Sb
|
C46 H37 O6 Sb
|
| Mr |
807.52 |
807.51
|
| Dx,g cm-3 |
1.432 |
1.432
|
| Z |
4 |
4
|
| Mu (mm-1) |
0.787 |
0.787
|
| F000 |
1648.0 |
1648.0 |
| F000' |
1646.35
|
|
| h,k,lmax |
12,25,23 |
12,25,23 |
| Nref |
7670 |
7657 |
| Tmin,Tmax |
0.868,0.889 |
|
| Tmin' |
0.759 |
|
| Correction method= Not given |
|
| Data completeness= Ratio = 1.00 |
Theta(max)= 26.37 |
| R(reflections)= 0.0348( 6257) |
wR2(reflections)= 0.1072( 7657) |
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
ABSTM02_ALERT_3_A Tmin and Tmax not reported, even though the correction
is not set as 'none'.
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
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.796
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^)+(0.1000P)^2^+0.0000
Weighting scheme identified as calc
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.01 Ratio
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
7 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
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 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 99src141 - ellipsoid plot |
|
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
|