checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0647
Bond precision: C-C = 0.0054 A Wavelength=0.71073
Cell: a=11.3163(3) b=11.8126(2) c=33.2617(7)
alpha=90 beta=99.350(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 4387.18(17) 4387.18(17)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C46 H58 Br2 S3 ?
Sum formula C46 H58 Br2 S3 C46 H58 Br2 S3
Mr 866.93 866.92
Dx,g cm-3 1.312 1.313
Z 4 4
Mu (mm-1) 2.021 2.021
F000 1808.0 1808.0
F000' 1807.69
h,k,lmax 14,15,43 14,15,43
Nref 10072 10019
Tmin,Tmax 0.785,0.922 0.499,0.924
Tmin' 0.446
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 27.500
R(reflections)= 0.0520( 7578) wR2(reflections)= 0.1255( 10019)
S = 1.039 Npar= 464

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.30 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C45
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.40 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.72 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C44 PLAT234_ALERT_4_C Large Hirshfeld Difference C22 -- C23 .. 0.16 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C46 H58 Br2 S3
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 8.40 PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
1 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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 19/05/2009; check.def file version of 13/05/2009
Datablock 2009src0647 - ellipsoid plot

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