checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: solution
Bond precision: C-C = 0.0125 A Wavelength=0.71073
Cell: a=13.4920(5) b=4.7287(2) c=31.3743(16)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2001.67(15) 2001.67(15)
Space group P c a 21 Pca2(1)
Hall group P 2c -2ac P 2c -2ac
Moiety formula C20 H22 I2 N2 O2 C20 H22 I2 N2 O2
Sum formula C20 H22 I2 N2 O2 C20 H22 I2 N2 O2
Mr 576.20 576.20
Dx,g cm-3 1.912 1.912
Z 4 4
Mu (mm-1) 3.159 3.159
F000 1112.0 1112.0
F000' 1108.59
h,k,lmax 17,6,40 16,6,40
Nref 2337[ 4586] 3058
Tmin,Tmax 0.746,0.910 0.743,0.911
Tmin' 0.722
Correction method= MULTI-SCAN
Data completeness= 1.31/0.67 Theta(max)= 27.480
R(reflections)= 0.0394( 2483) wR2(reflections)= 0.0726( 3058)
S = 0.998 Npar= 236

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 PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ..... 3.40 oblat PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.10 oblat PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 12
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 3058 Count of symmetry unique reflns 2337 Completeness (_total/calc) 130.85% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 721 Fraction of Friedel pairs measured 0.309 Are heavy atom types Z>Si present yes PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.15 PLAT792_ALERT_1_G The Model has Chirality at C10 (Verify) .... S PLAT792_ALERT_1_G The Model has Chirality at C11 (Verify) .... S
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 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 2 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 13/08/2009; check.def file version of 12/08/2009
Datablock solution - ellipsoid plot

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