checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: an8809
Bond precision: C-C = 0.0079 A Wavelength=0.71073
Cell: a=7.2921(15) b=8.0475(16) c=26.378(5)
alpha=90 beta=90 gamma=90
Temperature: 273 K
Calculated Reported
Volume 1547.9(5) 1547.9(5)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab P 2ac 2ab
Moiety formula C18 H24 O2 ?
Sum formula C18 H24 O2 C18 H24 O2
Mr 272.37 272.37
Dx,g cm-3 1.169 1.169
Z 4 4
Mu (mm-1) 0.074 0.074
F000 592.0 592.0
F000' 592.26
h,k,lmax 9,10,34 9,10,34
Nref 2126[ 3655] 2072
Tmin,Tmax 0.964,0.979
Tmin' 0.964
Correction method= Not given
Data completeness= 0.97/0.57 Theta(max)= 27.750
R(reflections)= 0.0967( 1957) wR2(reflections)= 0.4262( 2072)
S = 2.266 Npar= 182

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

Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.426 PLAT084_ALERT_2_B High R2 Value .................................. 0.43
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.266 PLAT087_ALERT_2_C Unsatisfactory S value (Too High) .............. 2.27 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 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 .... ?
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 27.75 From the CIF: _reflns_number_total 2072 Count of symmetry unique reflns 2126 Completeness (_total/calc) 97.46% 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 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.20 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT791_ALERT_4_G The Model has Chirality at C1 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C3 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C4 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C7 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C8 (Verify) .... R
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 9 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 6 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 an8809 - ellipsoid plot

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