checkCIF/PLATON report (basic structural check)
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0245p21c
| Bond precision: |
C-C = 0.0074 A |
Wavelength=0.71073 |
| Cell: |
a=24.2668(9) |
b=6.9038(2) |
c=23.7477(9) |
|
alpha=90 |
beta=93.232(2) |
gamma=90 |
| Temperature: |
120 K |
|
|
|
Calculated |
Reported |
| Volume |
3972.2(2) |
3972.2(2) |
| Space group |
P 21/c |
P21/c |
| Hall group |
-P 2ybc |
? |
| Moiety formula |
C15 H17 N4 O6 Si, C H4 O, Cl
|
?
|
| Sum formula |
C16 H21 Cl N4 O7 Si
|
C16 H21 Cl N4 O7 Si
|
| Mr |
444.91 |
444.91
|
| Dx,g cm-3 |
1.488 |
1.488
|
| Z |
8 |
8
|
| Mu (mm-1) |
0.300 |
0.300
|
| F000 |
1856.0 |
1856.0 |
| F000' |
1858.72
|
|
| h,k,lmax |
31,8,30 |
31,8,30 |
| Nref |
9098 |
8357 |
| Tmin,Tmax |
0.894,0.950 |
0.895,0.952 |
| Tmin' |
0.890 |
|
| Correction method= MULTI-SCAN |
|
| Data completeness= 0.919 |
Theta(max)= 27.480 |
| R(reflections)= 0.0702( 5961) |
wR2(reflections)= 0.1557( 8357) |
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 ....... 0.91
Alert level C
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _diffrn_reflns_theta_full 27.48
From the CIF: _reflns_number_total 8357
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 9098
Completeness (_total/calc) 91.86%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
PLAT430_ALERT_2_C Short Inter D...A Contact O45A .. N31 .. 2.88 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact O45A .. C32 .. 3.01 Ang.
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 14.98
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
0 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 25/02/2009; check.def file version of 25/02/2009
| Datablock 2009src0245p21c - ellipsoid plot |
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