HTTP/1.1 200 OK Date: Wed, 28 Mar 2007 13:20:51 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: 2007src0260

Bond precision: C-C = 0.0075 A Wavelength=0.71073

`Cell:`	`a=9.4197(1)`	`b=9.4197(1)`	`c=42.3480(9)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3757.57(10)`	`3757.57(10)`
`Space group`	`P 41 21 2`	`P4(1)2(1)2`
`Hall group`	`P 4abw 2nw`	`?`
`Moiety formula`	`C15 H17 Cl2 N4 O P3`	`?`
`Sum formula`	`C15 H17 Cl2 N4 O P3`	`C15 H17 Cl2 N4 O P3`
`Mr`	`433.14`	`433.14`
`Dx,g cm-3`	`1.531`	`1.531`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.613`	`0.613`
`F000`	`1776.0`	`1776.0`
`F000'`	`1781.22`
`h,k,lmax`	`12,12,55`	`12,8,52`
`Nref`	`2626( 4336)`	`4159`
`Tmin,Tmax`	`0.916,0.929`	`0.908,0.930`
`Tmin'`	`0.907`

Correction method= 'MULTI-SCAN'

Data completeness= 1.58(0.96) Theta(max)= 27.500

R(reflections)= 0.0563( 3248) wR2(reflections)= 0.1695( 4159)

S = 1.109 Npar= 226

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 .          ?
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.22 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.24 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         N4     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         C2     
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
Alert level C
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT213_ALERT_2_C Atom C3      has ADP max/min Ratio .............       3.80 prola
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8      
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               4159
           From the CIF: _diffrn_reflns_limit_ max hkl   12.    8.   36.
           From the CIF: _diffrn_reflns_limit_ min hkl  -12.   -8.  -52.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   12.   12.   55.
           Calculated minimum hkl  -12.  -12.  -55.
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               4159
           Count of symmetry unique reflns         2626
           Completeness (_total/calc)            158.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1533
           Fraction of Friedel pairs measured     0.584
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P1     = .          S      
   6 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 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 14/11/2006; check.def file version of 13/11/2006

Datablock 2007src0260 - ellipsoid plot

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