HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 13:09:31 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: 01sot061

Bond precision: C-C = 0.0209 A Wavelength=0.71073

`Cell:`	`a=16.1733(3)`	`b=17.8443(3)`	`c=26.7000(5)`
	`alpha=77.520(3)`	`beta=77.237(3)`	`gamma=83.124(3)`

	`Calculated`	`Reported`
`Volume`	`7316.7(3)`	`7316.7(2)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`3(C16 H36 N), 3(H2 O4 P), 4(C H2 Cl2)`	`?`
`Sum formula`	`C52 H122 Cl8 N3 O12 P3`	`C17.33 H40.67 CL2.67 N O4 P`
`Mr`	`1358.04`	`452.68`
`Dx,g cm-3`	`1.233`	`1.233`
`Z`	`4`	`12`
`Mu (mm-1)`	`0.425`	`0.425`
`F000`	`2928.0`	`2928.0`
`F000'`	`2934.98`
`h,k,lmax`	`17,19,29`	`17,19,29`
`Nref`	`20984`	`20248`
`Tmin,Tmax`	`0.926,0.958`	`0.816,0.959`
`Tmin'`	`0.809`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.96 Theta(max)= 23.25

R(reflections)= 0.1694(10118) wR2(reflections)= 0.4813(20248)

S = 1.577 Npar= 1417

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.
            H10E
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H10F
RFACR01_ALERT_3_A  The value of the weighted R factor is > 0.45
            Weighted R factor given   0.481
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   3.644
            Additional refinement cycles may be required.
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.25 Deg.  
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................       H10E     
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................       H10F     
PLAT080_ALERT_2_A Maximum Shift/Error ............................       3.64       
PLAT084_ALERT_2_A High R2 Value ..................................       0.48       
PLAT213_ALERT_2_A Atom C46     has ADP max/min Ratio .............       5.70 prolat
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.00 Ratio 
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.61 Ratio 
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.61 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.28 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.90 Ratio 
PLAT415_ALERT_2_A Short Inter D-H..H-X       H022   ..  H99A    ..       1.62 Ang.  
Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      3.236
            Test value =      1.700
RFACG01_ALERT_3_B  The value of the R factor is > 0.15
            R factor given   0.169
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5554
PLAT082_ALERT_2_B High R1 Value ..................................       0.17       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       3.24 e/A**3
PLAT213_ALERT_2_B Atom C47     has ADP max/min Ratio .............       4.80 prolat
PLAT213_ALERT_2_B Atom C90     has ADP max/min Ratio .............       4.20 prolat
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.00 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.85 Ratio 
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         21       
PLAT432_ALERT_2_B Short Inter X...Y Contact  Cl8    ..  C48     ..       3.11 Ang.  
Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -1.658
            Test value =     -1.275
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.33 Ratio 
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -1.66 e/A**3
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom N1      has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C10     has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C11     has ADP max/min Ratio .............       3.40 prolat
PLAT213_ALERT_2_C Atom C12     has ADP max/min Ratio .............       3.60 prolat
PLAT214_ALERT_2_C Atom O23     (Anion/Solvent) ADP max/min Ratio         4.50 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.03 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.75 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C66     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C45     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C46     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C47     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C63     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C67     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C89     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P5     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P6     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C98     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C100     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C101     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C102     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C104     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.21       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.52       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C11    -   C12    ...       1.42 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C91    -   C92    ...       1.38 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl16   ..  C48     ..       3.24 Ang.  
PLAT482_ALERT_4_C Small D-H..A Angle Rep for O22    ..  O19     ..      95.20 Deg.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         14       
PLAT731_ALERT_1_C Bond    Calc     1.44(4), Rep   1.443(18) ......       2.22 su-Rat
              C47  -C48     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     1.38(4), Rep   1.384(18) ......       2.22 su-Rat
              C91  -C92     1.555   1.555                                       
Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z   12
           From the CIF: _chemical_formula_sum  C17.33 H40.67 Cl2.67 N O4 P
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        207.96    208.00   -0.04
           H        488.04    488.00    0.04
           Cl        32.04     32.00    0.04
           N         12.00     12.00    0.00
           O         48.00     48.00    0.00
           P         12.00     12.00    0.00
  17 ALERT level A = In general: serious problem
  11 ALERT level B = Potentially serious problem
  41 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  37 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
  10 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 01sot061 - ellipsoid plot

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