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 = 0.0049 A Wavelength=0.71073
Cell: a=11.1956(3) b=10.5272(3) c=18.8213(6)
alpha=90 beta=102.666(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2164.27(11) 2164.27(11)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C54 H42 Br Cl O6 C27 H21 BR0.50 CL0.50 O3
Sum formula C54 H42 Br Cl O6 C27 H21 BR0.50 CL0.50 O3
Mr 902.23 451.12
Dx,g cm-3 1.385 1.384
Z 2 4
Mu (mm-1) 1.065 1.065
F000 932.0 932.0
F000' 932.11
h,k,lmax 14,13,24 14,13,24
Nref 4950 4927
Tmin,Tmax 0.795,0.958 0.727,0.959
Tmin' 0.711
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 27.490
R(reflections)= 0.0582( 3647) wR2(reflections)= 0.1245( 4927)
S = 1.175 Npar= 286

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

Alert level C PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.37 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Br1 .. C17 .. 3.25 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Br1 .. C16 .. 3.27 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 3.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 3 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 2 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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