HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 11:40:48 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: 2005slh1128
Bond precision: C-C = 0.0035 A Wavelength=0.71073
Cell: a=8.1800(2) b=9.8839(2) c=10.4172(2)
alpha=90.737(1) beta=101.898(1) gamma=100.785(1)
Calculated Reported
Volume 808.42(3) 808.42(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C28 H32 Cd N2 O4 P2 S4 ?
Sum formula C28 H32 Cd N2 O4 P2 S4 C28 H32 Cd N2 O4 P2 S4
Mr 763.19 763.14
Dx,g cm-3 1.568 1.568
Z 1 1
Mu (mm-1) 1.069 1.069
F000 388.0 388.0
F000' 388.01
h,k,lmax 10,12,13 10,12,13
Nref 3707 3694
Tmin,Tmax 0.774,0.808 0.740,0.815
Tmin' 0.726
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.996 Theta(max)= 27.500
R(reflections)= 0.0298( 3527) wR2(reflections)= 0.0759( 3694)
S = 1.042 Npar= 172

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 PLAT213_ALERT_2_B Atom C13 has ADP max/min Ratio ............. 4.20 prola PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.97 Ratio
Alert level C PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 20 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 7 PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT213_ALERT_2_C Atom C7 has ADP max/min Ratio ............. 3.80 prola PLAT213_ALERT_2_C Atom C8 has ADP max/min Ratio ............. 3.10 prola PLAT213_ALERT_2_C Atom C9 has ADP max/min Ratio ............. 3.50 prola PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ............. 3.50 prola PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.07 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.18 PLAT751_ALERT_4_C Bond Calc 1.81149, Rep 1.8115(10) ...... Senseless su C3 -P1 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.36168, Rep 1.3616(19) ...... Senseless su C6 -O2 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.41670, Rep 1.417(3) ...... Senseless su C9 -O2 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 115.02, Rep 115.02(11) ...... Senseless su O2 -C6 -C7 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 124.95, Rep 124.95(11) ...... Senseless su O2 -C6 -C5 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 118.59, Rep 118.60(18) ...... Senseless su C6 -O2 -C9 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 99.96, Rep 99.96(7) ...... Senseless su O1 -P1 -C3 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 110.26, Rep 110.26(5) ...... Senseless su C3 -P1 -S2 1.555 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 110.87, Rep 110.87(4) ...... Senseless su C3 -P1 -S1 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 22 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 9 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2005slh1128 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry