checkCIF/PLATON report

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Datablock: 201312227

Bond precision: C-C = 0.0034 A Wavelength=1.54184

`Cell:`	`a=8.62548(18)`	`b=21.2156(6)`	`c=10.8677(3)`
	`alpha=90`	`beta=94.306(2)`	`gamma=90`
`Temperature:`	`291 K`

	`Calculated`	`Reported`
`Volume`	`1983.12(9)`	`1983.12(9)`
`Space group`	`P 21/c`	`P 1 21/c 1`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C20 H25 N2 O3 P`	`C20 H25 N2 O3 P`
`Sum formula`	`C20 H25 N2 O3 P`	`C20 H25 N2 O3 P`
`Mr`	`372.39`	`372.39`
`Dx,g cm-3`	`1.247`	`1.247`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.402`	`1.402`
`F000`	`792.0`	`792.0`
`F000'`	`795.35`
`h,k,lmax`	`10,25,12`	`10,25,12`
`Nref`	`3543`	`3530`
`Tmin,Tmax`	`0.771,0.799`	`0.989,1.000`
`Tmin'`	`0.700`

Correction method= # Reported T Limits: Tmin=0.989 Tmax=1.000 AbsCorr = MULTI-SCAN

Data completeness= 0.996 Theta(max)= 67.080

R(reflections)= 0.0455( 2960) wR2(reflections)= 0.1313( 3530)

S = 1.038 Npar= 254

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 C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C7       --C8       .        5.5 s.u.  
Alert level G
PLAT005_ALERT_5_G No Embedded Refinement Details Found  in the CIF     Please Do !  
PLAT230_ALERT_2_G Hirshfeld Test Diff for    O2       --C19A     .        5.3 s.u.  
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         8% Note  
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF . #          9 Check 
              C19A -O2   -C19     1.555   1.555   1.555             38.30 Deg.  
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF . #         12 Check 
              C20A -O3   -C20     1.555   1.555   1.555             36.40 Deg.  
PLAT793_ALERT_4_G Model has Chirality at P1          (Centro SPGR)          S Verify
PLAT793_ALERT_4_G Model has Chirality at C1          (Centro SPGR)          S Verify
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

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 or IUCrData, 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 05/12/2020; check.def file version of 05/12/2020

Datablock 201312227 - ellipsoid plot

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