HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 09:48:09 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: 02src207

Bond precision: C-C = 0.0059 A Wavelength=0.71069

`Cell:`	`a=5.788(5)`	`b=17.499(5)`	`c=19.463(5)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1971.3(19)`	`1971.3(19)`
`Space group`	`P 21 21 21`	`P212121`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C23 H23 O3 P`	`?`
`Sum formula`	`C23 H23 O3 P`	`C23 H23 O3 P`
`Mr`	`378.38`	`378.38`
`Dx,g cm-3`	`1.275`	`1.275`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.160`	`0.160`
`F000`	`800.0`	`800.0`
`F000'`	`800.75`
`h,k,lmax`	`6,20,23`	`6,20,23`
`Nref`	`2021( 3456)`	`3383`
`Tmin,Tmax`	`0.992,0.995`	`0.976,0.995`
`Tmin'`	`0.976`

Correction method= 'MULTI-SCAN'

Data completeness= 1.67( 0.98) Theta(max)= 25.00

R(reflections)= 0.0552( 2169) wR2(reflections)= 0.1102( 3383)

S = 0.981 Npar= 246

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.660
           From the CIF: _refine_ls_abs_structure_Flack_su    0.170
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.66       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.62 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.19 Ratio 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
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           25.00
           From the CIF: _reflns_number_total               3383
           Count of symmetry unique reflns         2021
           Completeness (_total/calc)            167.39%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1362
           Fraction of Friedel pairs measured     0.674
           Are heavy atom types Z>Si present        yes
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 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 02src207 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry