checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0391
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=8.0877(2) b=8.4452(2) c=9.3069(2)
alpha=104.517(1) beta=101.380(1) gamma=114.951(1)
Temperature: 120 K
Calculated Reported
Volume 523.64(2) 523.64(2)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C6 H12 Cl6 N6 O4 P6 ?
Sum formula C6 H12 Cl6 N6 O4 P6 C6 H12 Cl6 N6 O4 P6
Mr 630.74 630.74
Dx,g cm-3 2.000 2.000
Z 1 1
Mu (mm-1) 1.309 1.309
F000 314.0 314.0
F000' 315.57
h,k,lmax 10,10,12 10,10,12
Nref 2399 2389
Tmin,Tmax 0.539,0.770 0.507,0.780
Tmin' 0.451
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.996 Theta(max)= 27.500
R(reflections)= 0.0292( 2248) wR2(reflections)= 0.0786( 2389)
S = 1.133 Npar= 127

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

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for P1 -- O2 .. 12.67 su PLAT230_ALERT_2_B Hirshfeld Test Diff for P2 -- O2_a .. 11.80 su
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 -- C4 .. 6.34 su PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 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. PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3
Alert level G PLAT793_ALERT_4_G Check the Absolute Configuration of P1 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of P2 ..... R
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 0 ALERT type 3 Indicator that the structure quality may be low 4 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008src0391 - ellipsoid plot

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