HTTP/1.1 200 OK Date: Thu, 01 Mar 2007 11:06:14 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: 2007src0258

Bond precision: C-C = 0.0025 A Wavelength=0.71073

`Cell:`	`a=11.5009(1)`	`b=11.5009(1)`	`c=16.7834(1)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2219.95(3)`	`2219.95(3)`
`Space group`	`P 41`	`P4(1)`
`Hall group`	`P 4w`	`?`
`Moiety formula`	`C18 H24 N5 O2 P3 S2`	`?`
`Sum formula`	`C18 H24 N5 O2 P3 S2`	`C18 H24 N5 O2 P3 S2`
`Mr`	`499.47`	`499.45`
`Dx,g cm-3`	`1.495`	`1.494`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.483`	`0.483`
`F000`	`1040.0`	`1040.0`
`F000'`	`1042.49`
`h,k,lmax`	`14,14,21`	`14,14,21`
`Nref`	`2628( 5082)`	`4987`
`Tmin,Tmax`	`0.971,0.990`	`0.761,0.990`
`Tmin'`	`0.748`

Correction method= 'MULTI-SCAN'

Data completeness= 1.90(0.98) Theta(max)= 27.480

R(reflections)= 0.0218( 4844) wR2(reflections)= 0.0539( 4987)

S = 1.033 Npar= 279

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
SYMMG02_ALERT_1_A        The _symmetry_equiv_pos_as_xyz values are inconsistent
                     with the H-M symbol given
           From the CIF: _symmetry_equiv_pos_as_xyz
                                             x, y, z
                                             -x, -y, z+1/2
                                             -y, x, z+3/4
                                             y, -x, z+1/4
           These symops generate the Hall space group symbol   p_4cw
           From the CIF: _symmetry_space_group_name_H-M     p41
           From the xyz: _symmetry_space_group_name_H-M     p_43
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT353_ALERT_3_A Long    N-H Bond (0.87A)   N3     -   H16A_c ...       1.36 Ang. 
PLAT411_ALERT_2_A Short Inter H...H Contact  H6     ..  H14B    ..       1.42 Ang. 
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     533.00 A**3 
Alert level B
PLAT351_ALERT_3_B Long    C-H Bond (0.96A)   C1     -   H17A_c ...       1.23 Ang. 
PLAT410_ALERT_2_B Short Intra H...H Contact  H6     ..  H8      ..       1.88 Ang. 
Alert level C
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT320_ALERT_2_C Check Hybridisation of  C16    in Main Residue .          ?     
PLAT320_ALERT_2_C Check Hybridisation of  C17    in Main Residue .          ?     
PLAT320_ALERT_2_C Check Hybridisation of  C18    in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  P3     in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  N2     in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  N5     in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  H8     in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  H17A   in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  H17B   in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  H18A   in Main Residue .          ?     
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N5     -   H5N    ...       0.76 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C7     -   C8     ...       1.39 Ang. 
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C1     -   C2     ...       1.39 Ang. 
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C1     -   C6     ...       1.39 Ang. 
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C7     -   C12    ...       1.39 Ang. 
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C8     -   C9     ...       1.39 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H2     ..  H18B    ..       1.94 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H10    ..  H12     ..       2.11 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4N    ...          ?      
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           27.48
           From the CIF: _reflns_number_total               4987
           Count of symmetry unique reflns         2628
           Completeness (_total/calc)            189.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2359
           Fraction of Friedel pairs measured     0.898
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P2     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8     = .          S      
   5 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  22 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  21 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
   3 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 2007src0258 - ellipsoid plot

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