HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 14:54:26 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01sot020
Bond precision: C-C = 0.0140 A Wavelength=0.71073
Cell: a=11.839(2) b=8.0773(10) c=22.695(4)
alpha=90 beta=91.84(3) gamma=90
Calculated Reported
Volume 2169.1(6) 2169.1(6)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C23 H26 O8 ?
Sum formula C23 H26 O8 C23 H26 O8
Mr 430.44 430.44
Dx,g cm-3 1.318 1.318
Z 4 4
Mu (mm-1) 0.100 0.100
F000 912.0 912.0
F000' 912.54
h,k,lmax 13,8,25 13,8,25
Nref 3099 2999
Tmin,Tmax 0.990,0.990 0.990,0.990
Tmin' 0.990
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.97 Theta(max)= 23.25
R(reflections)= 0.0864( 947) wR2(reflections)= 0.3345( 2999)
S = 0.811 Npar= 281

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

Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.361 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.36 PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.25 Deg. PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O2
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5554 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 32 Perc. PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.67 Sigma PLAT213_ALERT_2_B Atom O2 has ADP max/min Ratio ............. 4.70 prolat PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.04 Ratio PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.17 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.97 Ratio PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 14
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.335 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT084_ALERT_2_C High R2 Value .................................. 0.33 PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ............. 3.90 prolat PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7 PLAT395_ALERT_2_C Deviating X-O-Y Angle from 120 Deg for O2 146.50 Deg.
4 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 9 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 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 01sot020 - ellipsoid plot

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