checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 01src1036

Bond precision: C-C = 0.0068 A Wavelength=0.71073

`Cell:`	`a=8.6830(7)`	`b=12.7753(11)`	`c=17.2103(17)`
	`alpha=90`	`beta=90.513(4)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1909.0(3)`	`1909.0(3)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C11 H23 Cl2 N4 O6 P3`	`?`
`Sum formula`	`C11 H23 Cl2 N4 O6 P3`	`C11 H23 Cl2 N4 O6 P3`
`Mr`	`471.14`	`471.14`
`Dx,g cm-3`	`1.639`	`1.639`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.629`	`0.629`
`F000`	`976.0`	`976.0`
`F000'`	`978.77`
`h,k,lmax`	`11,16,22`	`11,16,22`
`Nref`	`4367`	`4275`
`Tmin,Tmax`	`0.927,0.994`	`0.864,0.994`
`Tmin'`	`0.860`

Correction method= MULTI-SCAN

Data completeness= 0.979 Theta(max)= 27.490

R(reflections)= 0.0608( 2114) wR2(reflections)= 0.1357( 4275)

S = 0.959 Npar= 240

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
PLAT731_ALERT_1_A Bond    Calc     1.00(5), Rep  0.9999(13) ......       9.90 su-Ra
              N4   -H4N     1.555   1.555                                      
Alert level B
SHFSU01_ALERT_2_B  The absolute value of parameter shift to su ratio > 0.10
            Absolute value of the parameter shift to su ratio given   0.101
            Additional refinement cycles may be required.
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.29 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    P2     --  O6      ..       7.38 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N4     --  C11     ..       7.39 su   
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.43 Sigma
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.10      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    P2     --  N4      ..       6.74 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
   1 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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 19/05/2009; check.def file version of 13/05/2009

Datablock 01src1036 - ellipsoid plot

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