checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0054 A Wavelength=0.71073
Cell: a=28.5785(4) b=17.9547(3) c=22.7496(3)
alpha=90 beta=118.649(1) gamma=90
Temperature: 150 K
Calculated Reported
Volume 10244.1(3) 10244.1(3)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula 2(C58 H52 O6), O ?
Sum formula C116 H104 O13 C58 H52 O6.50
Mr 1705.99 853.00
Dx,g cm-3 1.106 1.106
Z 4 8
Mu (mm-1) 0.071 0.071
F000 3616.0 3616.0
F000' 3617.66
h,k,lmax 31,19,25 31,19,25
Nref 7367 7336
Tmin,Tmax 0.983,0.993
Tmin' 0.972
Correction method= Not given
Data completeness= 0.996 Theta(max)= 23.260
R(reflections)= 0.0803( 5774) wR2(reflections)= 0.2553( 7336)
S = 1.040 Npar= 591

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

Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.96 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.12 Ratio PLAT413_ALERT_2_A Short Inter XH3 .. XHn H67A .. H67A .. 1.87 Ang. PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 241.00 A**3
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.829 Test value = 0.800 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.83 eA-3 PLAT230_ALERT_2_B Hirshfeld Test Diff for O5 -- C67 .. 7.72 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C3 -- C4 .. 7.18 su
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unknown CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.255 PLAT084_ALERT_2_C High R2 Value .................................. 0.26 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.71 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 5 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 O
Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.17 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 10.54 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 50.00 Perc. PLAT793_ALERT_4_G The Model has Chirality at C8 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C19 (Verify) .... S
4 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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