checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0042 A Wavelength=0.71073
Cell: a=8.2682(2) b=13.1798(4) c=16.1482(5)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1759.72(9) 1759.72(9)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab P 2ac 2ab
Moiety formula C9 H15 Cl2 F4 N4 O3 P3 ?
Sum formula C9 H15 Cl2 F4 N4 O3 P3 C9 H15 Cl2 F4 N4 O3 P3
Mr 467.06 467.06
Dx,g cm-3 1.763 1.763
Z 4 4
Mu (mm-1) 0.700 0.700
F000 944.0 944.0
F000' 946.90
h,k,lmax 10,17,20 10,17,20
Nref 2311[ 4043] 3955
Tmin,Tmax 0.904,0.979 0.850,0.979
Tmin' 0.845
Correction method= MULTI-SCAN
Data completeness= 1.71/0.98 Theta(max)= 27.500
R(reflections)= 0.0322( 3527) wR2(reflections)= 0.0789( 3955)
S = 0.918 Npar= 228

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

Alert level C PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. F3 .. 3.05 Ang.
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 27.50 From the CIF: _reflns_number_total 3955 Count of symmetry unique reflns 2311 Completeness (_total/calc) 171.14% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1644 Fraction of Friedel pairs measured 0.711 Are heavy atom types Z>Si present yes PLAT791_ALERT_4_G The Model has Chirality at P1 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at P2 (Verify) .... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 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 s92 - ellipsoid plot

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