HTTP/1.1 200 OK Date: Fri, 15 Jun 2007 11:09:38 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: 02sot130

Bond precision: C-C = 0.0047 A Wavelength=0.71073

`Cell:`	`a=11.9582(2)`	`b=23.1506(3)`	`c=23.5489(4)`
	`alpha=79.225(1)`	`beta=82.965(1)`	`gamma=75.447(1)`

	`Calculated`	`Reported`
`Volume`	`6179.28(17)`	`6179.28(17)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C26 H18 Cl4 N6 O4, 2(C16 H36 N)`	`?`
`Sum formula`	`C58 H90 Cl4 N8 O4`	`C116 H180 CL8 N16 O8`
`Mr`	`1105.18`	`2210.36`
`Dx,g cm-3`	`1.188`	`1.188`
`Z`	`4`	`2`
`Mu (mm-1)`	`0.241`	`0.241`
`F000`	`2376.0`	`2376.0`
`F000'`	`2379.13`
`h,k,lmax`	`15,30,30`	`15,30,30`
`Nref`	`28266`	`25507`
`Tmin,Tmax`	`0.891,0.958`	`0.869,0.958`
`Tmin'`	`0.865`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.902 Theta(max)= 27.450

R(reflections)= 0.0701(14788) wR2(reflections)= 0.2074(25507)

S = 1.013 Npar= 1394

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
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H10N
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H11L
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H11M
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90      
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................       H10N     
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................       H11L     
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................       H11M     
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       7.68 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.65 Ratio
PLAT360_ALERT_2_A Short  C(sp3)-C(sp3) Bond  C115   -   C116   ...       1.19 Ang. 
PLAT721_ALERT_1_A Bond    Calc    10.47000, Rep     0.88(4) Dev...       9.59 Ang. 
              N10  -H10N    1.555   1.555                                      
PLAT721_ALERT_1_A Bond    Calc     1.77000, Rep     0.99000 Dev...       0.78 Ang. 
              C115 -H11L    1.555   1.555                                      
PLAT721_ALERT_1_A Bond    Calc     1.77000, Rep     0.99000 Dev...       0.78 Ang. 
              C115 -H11M    1.555   1.555                                      
PLAT722_ALERT_1_A Angle   Calc       84.00, Rep      112(3) Dev...      28.00 Deg. 
              C41  -N10  -H10N    1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc      100.00, Rep      121(3) Dev...      21.00 Deg. 
              C40  -N10  -H10N    1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc       31.00, Rep      106.20 Dev...      75.20 Deg. 
              C116 -C115 -H11L    1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc       99.00, Rep      106.20 Dev...       7.20 Deg. 
              C114 -C115 -H11L    1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc       31.00, Rep      106.20 Dev...      75.20 Deg. 
              C116 -C115 -H11M    1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc      153.00, Rep      106.20 Dev...      46.80 Deg. 
              C114 -C115 -H11M    1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc       54.00, Rep      106.40 Dev...      52.40 Deg. 
              H11L -C115 -H11M    1.555   1.555   1.555                        
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C75    -C76     ..       1.73 Ang. 
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.34 Ratio
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.45
           From the CIF: _diffrn_reflns_theta_full          27.45
           From the CIF: _reflns_number_total              25507
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        28266
           Completeness (_total/calc)             90.24%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.90      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT213_ALERT_2_C Atom C115    has ADP max/min Ratio .............       3.90 prola
PLAT213_ALERT_2_C Atom C116    has ADP max/min Ratio .............       4.00 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.53 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.44 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.51 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.40 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C103     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C111     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C114     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.10      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.24      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.55      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       1.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3      
PLAT751_ALERT_4_C Bond    Calc    10.47000, Rep     0.88(4) ......  Senseless su   
              N10  -H10N    1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc       84.00, Rep      112(3) ......  Senseless su   
              C41  -N10  -H10N    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      100.00, Rep      121(3) ......  Senseless su   
              C40  -N10  -H10N    1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      16.00 Deg. 
              C76' -C75  -C76     1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C26 H18 Cl4 N6 O4                                                
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
  21 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  29 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

  19 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 ALERT type 2 Indicator that the structure model may be wrong or deficient
  11 ALERT type 3 Indicator that the structure quality may be low
   5 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 23/04/2007; check.def file version of 23/04/2007

Datablock 02sot130 - ellipsoid plot

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