No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: s2
Bond precision: C-C = 0.0104 A Wavelength=1.54178
Cell: a=7.2988(4) b=6.0350(3) c=31.3274(16)
alpha=90 beta=90 gamma=90
Temperature: 100 K
Calculated Reported
Volume 1379.92(12) 1379.92(12)
Space group P b c a P b c a
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C17 H15 Cl O C17 H15 Cl O
Sum formula C17 H15 Cl O C17 H15 Cl O
Mr 270.74 270.74
Dx,g cm-3 1.303 1.303
Z 4 4
Mu (mm-1) 2.343 2.343
F000 568.0 568.0
F000' 570.84
h,k,lmax 9,7,39 9,6,37
Nref 1401 1339
Tmin,Tmax 0.755,0.889 0.639,0.754
Tmin' 0.420
Correction method= # Reported T Limits: Tmin=0.639 Tmax=0.754 AbsCorr = MULTI-SCAN
Data completeness= 0.956 Theta(max)= 74.222
R(reflections)= 0.1470( 1030) wR2(reflections)= 0.3393( 1339)
S = 1.151 Npar= 101 
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 B
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.01044 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.973 Why?  
PLAT082_ALERT_2_C High R1 Value ..................................       0.15 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.34 Report
PLAT336_ALERT_2_C Long Bond Distance for ..... C1       -Cl1            1.876 Ang.  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     32.708 Check 

And 2 other PLAT906 Alerts

PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      7.335 Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.222 Check 

PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         21 Report

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2 Note  
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      11.10 Why ? 
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT300_ALERT_4_G Atom Site Occupancy of Cl1        Constrained at        0.5 Check 

And 5 other PLAT300 Alerts

PLAT300_ALERT_4_G Atom Site Occupancy of O1         Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C9         Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H9A        Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H9B        Constrained at        0.5 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H9C        Constrained at        0.5 Check 

PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        16% Note  
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O1             104.3 Degree
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #          6 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          1 Note  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          6 Note  
PLAT952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax Differ           2 Units 
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ           2 Units 
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   8 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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 ALERT type 3 Indicator that the structure quality may be low
   9 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 03/05/2019; check.def file version of 29/04/2019
Datablock s2 - ellipsoid plot

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