checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0043 A Wavelength=0.71073
Cell: a=6.179(3) b=17.150(7) c=20.284(7)
alpha=75.3973(18) beta=89.419(2) gamma=84.076(2)
Temperature: 120 K
Calculated Reported
Volume 2068.7(15) 2068.1(16)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula 3(C15 H16 O2), C H Cl3 ?
Sum formula C46 H49 Cl3 O6 C46 H49 Cl3 O6
Mr 804.20 804.20
Dx,g cm-3 1.291 1.291
Z 2 2
Mu (mm-1) 0.270 0.270
F000 848.0 848.0
F000' 849.24
h,k,lmax 8,22,26 8,22,26
Nref 9449 9380
Tmin,Tmax 0.968,0.992 0.953,0.992
Tmin' 0.953
Correction method= MULTI-SCAN
Data completeness= 0.993 Theta(max)= 27.480
R(reflections)= 0.0671( 5546) wR2(reflections)= 0.1751( 9380)
S = 1.019 Npar= 509

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.139 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C61 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C15 H16 O2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C15 H16 O2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 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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