checkCIF/PLATON report (basic structural check)

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Datablock: 2007may0017
Bond precision: C-C = 0.0106 A Wavelength=0.71073
Cell: a=7.8484(6) b=8.3983(7) c=24.1255(18)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1590.2(2) 1590.2(2)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n ?
Moiety formula C9 H10 O3 ?
Sum formula C9 H10 O3 C9 H10 O3
Mr 166.17 166.17
Dx,g cm-3 1.388 1.388
Z 8 8
Mu (mm-1) 0.104 0.104
F000 704.0 704.0
F000' 704.42
h,k,lmax 10,10,31 10,10,31
Nref 1867( 3647) 1831
Tmin,Tmax 0.990,0.998 0.990,0.998
Tmin' 0.990
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 0.98(0.50) Theta(max)= 27.500
R(reflections)= 0.0938( 1548) wR2(reflections)= 0.2736( 1831)
S = 1.123 Npar= 225

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

Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 11
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.274 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT084_ALERT_2_C High R2 Value .................................. 0.27 PLAT731_ALERT_1_C Bond Calc 0.84(5), Rep 0.84(2) ...... 2.50 su-Ra O1 -H1O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(5), Rep 0.84(2) ...... 2.50 su-Ra O4 -H2O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(5), Rep 0.84(2) ...... 2.50 su-Ra O4 -H2O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(5), Rep 0.84(2) ...... 2.50 su-Ra O1 -H1O 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 1831 Count of symmetry unique reflns 1867 Completeness (_total/calc) 98.07% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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 27/11/2007; check.def file version of 27/11/2007
Datablock 2007may0017 - ellipsoid plot

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