checkCIF/PLATON report

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Datablock: 201312215

Bond precision: C-C = 0.0063 A Wavelength=1.54184

`Cell:`	`a=16.4330(6)`	`b=14.7792(6)`	`c=19.0157(8)`
	`alpha=90`	`beta=91.808(4)`	`gamma=90`
`Temperature:`	`291 K`

	`Calculated`	`Reported`
`Volume`	`4616.0(3)`	`4616.0(3)`
`Space group`	`C 2/c`	`C 1 2/c 1`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`4(C21 H27 N2 O3 P), C2 H4 Cl4`	`0.5(C2 H4 Cl4), 2(C21 H27 N2 O3 P)`
`Sum formula`	`C86 H112 Cl4 N8 O12 P4`	`C43 H56 Cl2 N4 O6 P2`
`Mr`	`1715.52`	`857.76`
`Dx,g cm-3`	`1.234`	`1.234`
`Z`	`2`	`4`
`Mu (mm-1)`	`2.310`	`2.310`
`F000`	`1816.0`	`1816.0`
`F000'`	`1825.85`
`h,k,lmax`	`19,17,22`	`19,17,22`
`Nref`	`4124`	`4124`
`Tmin,Tmax`	`0.617,0.630`	`0.953,1.000`
`Tmin'`	`0.560`

Correction method= # Reported T Limits: Tmin=0.953 Tmax=1.000 AbsCorr = MULTI-SCAN

Data completeness= 1.000 Theta(max)= 67.050

R(reflections)= 0.0731( 3011) wR2(reflections)= 0.2515( 4124)

S = 1.080 Npar= 279

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
PLAT234_ALERT_4_C Large Hirshfeld Difference C20      --C21A     .       0.18 Ang.  
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C12 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cl1      0.230 Check 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00629 Ang.  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6 Note  
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          1 Report
PLAT005_ALERT_5_G No Embedded Refinement Details Found  in the CIF     Please Do !  
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check 
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check 
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.14 Report
PLAT300_ALERT_4_G Atom Site Occupancy of Cl1        Constrained at        0.5 Check 
And 4 other PLAT300 Alerts
PLAT300_ALERT_4_G Atom Site Occupancy of Cl1A       Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C22        Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H22A       Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H22B       Constrained at        0.5 Check 
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         4% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note  
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF . #         12 Check 
              CL1A -C22  -H22A    1.555   1.555   1.555             42.90 Deg.  
PLAT793_ALERT_4_G Model has Chirality at C9          (Centro SPGR)          R Verify
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         10 Note  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  17 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
  10 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 201312215 - ellipsoid plot

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