checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0076 A Wavelength=0.71073
Cell: a=20.1599(10) b=11.7656(6) c=8.7964(5)
alpha=90 beta=90 gamma=90
Temperature: 150 K
Calculated Reported
Volume 2086.45(19) 2086.45(19)
Space group C m c 21 Cmc2(1)
Hall group C 2c -2 C 2c -2
Moiety formula C12 H16 Cl F8 N4 O4 P3 ?
Sum formula C12 H16 Cl F8 N4 O4 P3 C12 H16 Cl F8 N4 O4 P3
Mr 560.65 560.65
Dx,g cm-3 1.785 1.785
Z 4 4
Mu (mm-1) 0.513 0.513
F000 1128.0 1128.0
F000' 1130.63
h,k,lmax 26,15,11 25,15,11
Nref 1307[ 2446] 2027
Tmin,Tmax 0.940,0.985 0.941,0.985
Tmin' 0.940
Correction method= MULTI-SCAN
Data completeness= 1.55/0.83 Theta(max)= 27.440
R(reflections)= 0.0413( 1689) wR2(reflections)= 0.1053( 2027)
S = 1.010 Npar= 152

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

Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.39 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.40 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C6 - C6_a ... 1.43 Ang. PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ?
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 27.44 From the CIF: _reflns_number_total 2027 Count of symmetry unique reflns 1307 Completeness (_total/calc) 155.09% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 720 Fraction of Friedel pairs measured 0.551 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 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 3 ALERT type 3 Indicator that the structure quality may be low 1 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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