HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 15:43:28 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: 02src221

Bond precision: C-C = 0.0057 A Wavelength=0.71073

`Cell:`	`a=10.5363(2)`	`b=15.0361(3)`	`c=17.3668(3)`
	`alpha=90`	`beta=99.7760(10)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2711.38(9)`	`2711.38(9)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C27 H45 I N P Pd`	`?`
`Sum formula`	`C27 H45 I N P Pd`	`C27 H45 I N P Pd`
`Mr`	`647.93`	`647.91`
`Dx,g cm-3`	`1.587`	`1.587`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.897`	`1.897`
`F000`	`1312.0`	`1312.0`
`F000'`	`1306.84`
`h,k,lmax`	`13,19,22`	`13,19,22`
`Nref`	`6232`	`5499`
`Tmin,Tmax`	`0.834,0.910`	`0.833,0.911`
`Tmin'`	`0.827`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.88 Theta(max)= 27.50

R(reflections)= 0.0385( 4549) wR2(reflections)= 0.1026( 5499)

S = 1.008 Npar= 283

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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.88       
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
PLAT369_ALERT_2_A Long   C(sp2)-C(sp2) Bond  C8     -   C9     ...       1.65 Ang.  
PLAT410_ALERT_2_A Short Intra H...H Contact  H15A   ..  H22     ..       1.65 Ang.  
PLAT411_ALERT_2_A Short Inter H...H Contact  H19A   ..  H25B    ..       1.87 Ang.  
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C3     -C4      ..       1.76 Ang.  
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C20    -C21     ..       1.70 Ang.  
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C22    -C27     ..       1.73 Ang.  
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C24    -C25     ..       1.71 Ang.  
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               5499
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         6232
           Completeness (_total/calc)             88.24%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.88       
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  I1     -   Pd1     ..      25.40 su    
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       4.23       
PLAT333_ALERT_2_B Large Average Benzene C-C Dist.  C4     -C9            1.48 Ang.  
PLAT335_ALERT_2_B Large Benzene C-C Range          C4     -C9            0.26 Ang.  
PLAT363_ALERT_2_B Long   C(sp3)-C(sp2) Bond  C3     -   C4     ...       1.76 Ang.  
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C5     -   C6     ...       1.64 Ang.  
PLAT411_ALERT_2_B Short Inter H...H Contact  H3B    ..  H3B     ..       2.04 Ang.  
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT213_ALERT_2_C Atom C9      has ADP max/min Ratio .............       3.20 prolat
PLAT213_ALERT_2_C Atom C12     has ADP max/min Ratio .............       3.20 prolat
PLAT213_ALERT_2_C Atom C13     has ADP max/min Ratio .............       3.30 prolat
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C22    -   C23    ...       1.40 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C25    -   C26    ...       1.40 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C16    -   C21    ...       1.67 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C17    -   C18    ...       1.69 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C18    -   C19    ...       1.68 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C20    -   C21    ...       1.70 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C22    -   C27    ...       1.73 Ang.  
PLAT361_ALERT_2_C Long   C(sp3)-C(sp3) Bond  C24    -   C25    ...       1.71 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H10    ..  H12A    ..       1.98 Ang.  
PLAT411_ALERT_2_C Short Inter H...H Contact  H13B   ..  H23B    ..       2.13 Ang.  
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H2B    ..  H18B    ..       2.12 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C3     ..  C3      ..       3.15 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C20    ..  C25     ..       3.17 Ang.  
   9 ALERT level A = In general: serious problem
   9 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  30 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 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 02src221 - ellipsoid plot

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