checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0239
Bond precision: C-C = 0.0059 A Wavelength=0.71073
Cell: a=8.9301(2) b=10.8793(2) c=23.2605(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2259.83(8) 2259.83(8)
Space group P 21 21 21 P212121
Hall group P 2ac 2ab ?
Moiety formula C18 H28 N4 O2, 2(I) ?
Sum formula C18 H28 I2 N4 O2 C18 H28 I2 N4 O2
Mr 586.24 586.24
Dx,g cm-3 1.723 1.723
Z 4 4
Mu (mm-1) 2.802 2.802
F000 1144.0 1144.0
F000' 1140.57
h,k,lmax 11,14,30 11,14,30
Nref 2953[ 5193] 5180
Tmin,Tmax 0.321,0.657 0.379,0.679
Tmin' 0.288
Correction method= MULTI-SCAN
Data completeness= 1.75/1.00 Theta(max)= 27.480
R(reflections)= 0.0313( 4674) wR2(reflections)= 0.0723( 5180)
S = 1.045 Npar= 239

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.65 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.00 Ratio PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.379 0.679 Tmin and Tmax expected: 0.320 0.657 RR = 1.145 Please check that your absorption correction is appropriate. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT060_ALERT_4_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.14
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 5180 Count of symmetry unique reflns 2953 Completeness (_total/calc) 175.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2227 Fraction of Friedel pairs measured 0.754 Are heavy atom types Z>Si present yes PLAT062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.97 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio PLAT791_ALERT_4_G The Model has Chirality at C9 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C10 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C15 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C16 (Verify) .... S
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 7 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 8 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 2009src0239 - ellipsoid plot

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