HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 14:54:57 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: 01sot120
Bond precision: C-C = 0.0058 A Wavelength=0.71073
Cell: a=10.973(2) b=12.764(3) c=20.721(4)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 2902.2(10) 2902.2(10)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n ?
Moiety formula C15 H19 F O4 ?
Sum formula C15 H19 F O4 C15 H19 F O4
Mr 282.30 282.30
Dx,g cm-3 1.292 1.292
Z 8 8
Mu (mm-1) 0.101 0.101
F000 1200.0 1200.0
F000' 1200.74
h,k,lmax 13,15,24 13,15,24
Nref 2630( 5104) 5008
Tmin,Tmax 0.990,0.990 0.990,0.990
Tmin' 0.990
Correction method= 'MULTI-SCAN'
Data completeness= 1.90( 0.98) Theta(max)= 25.02
R(reflections)= 0.0452( 2794) wR2(reflections)= 0.1305( 5008)
S = 0.882 Npar= 366

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

Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.257 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.26
Alert level B PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C5 PLAT415_ALERT_2_B Short Inter D-H..H-X H1 .. H12 .. 1.93 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O1 - H1 ... ?
Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack -0.200 From the CIF: _refine_ls_abs_structure_Flack_su 1.200 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.20 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C25 - C30 .. 5.03 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 5008 Count of symmetry unique reflns 2630 Completeness (_total/calc) 190.42% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2378 Fraction of Friedel pairs measured 0.904 Are heavy atom types Z>Si present no
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 4 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 01sot120 - ellipsoid plot

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