checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 05src0132
Bond precision: C-C = 0.0023 A Wavelength=0.71073
Cell: a=12.9559(9) b=13.0944(7) c=14.6714(6)
alpha=79.742(4) beta=80.895(5) gamma=61.807(4)
Temperature: 120 K
Calculated Reported
Volume 2150.8(2) 2150.7(2)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C42 H43 B2 F15 Li O3 P C42 H43 B2 F15 Li O3 P
Sum formula C42 H43 B2 F15 Li O3 P C42 H43 B2 F15 Li O3 P
Mr 940.29 940.29
Dx,g cm-3 1.452 1.452
Z 2 2
Mu (mm-1) 0.168 0.168
F000 964.0 964.0
F000' 964.96
h,k,lmax 16,17,19 16,17,19
Nref 9866 9827
Tmin,Tmax 0.960,0.970 0.928,0.970
Tmin' 0.927
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.500
R(reflections)= 0.0381( 8260) wR2(reflections)= 0.1016( 9827)
S = 1.025 Npar= 596

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

Alert level A PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.19 Ratio
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.41 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.97 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 -- C41 .. 6.51 su
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 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 1 ALERT type 3 Indicator that the structure quality may be low 0 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 05src0132 - ellipsoid plot

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