No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: 36
Bond precision: C-C = 0.0039 A Wavelength=0.71073
Cell: a=11.7767(7) b=14.4529(7) c=7.9073(4)
alpha=90 beta=91.381(5) gamma=90
Temperature: 0 K
Calculated Reported
Volume 1345.49(12) 1345.49(12)
Space group P 21/c P 1 21/c 1
Hall group -P 2ybc -P 2ybc
Moiety formula C13 H11 Cl N4 O2 C13 H11 Cl N4 O2
Sum formula C13 H11 Cl N4 O2 C13 H11 Cl N4 O2
Mr 290.71 290.71
Dx,g cm-3 1.435 1.435
Z 4 4
Mu (mm-1) 0.291 0.291
F000 600.0 600.8
F000' 600.82
h,k,lmax 15,18,10 14,17,10
Nref 3198 2650
Tmin,Tmax 0.633,1.000
Tmin'
Correction method= # Reported T Limits: Tmin=0.633 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.829 Theta(max)= 27.810
R(reflections)= 0.0568( 1739) wR2(reflections)= 0.1541( 2650)
S = 1.055 Npar= 182 
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
EXPT005_ALERT_1_A  _exptl_crystal_description is missing
            Crystal habit description.
            The following tests will not be performed.
            CRYSR_01
PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature   Datum ....     Please Add   
PLAT699_ALERT_1_A Missing _exptl_crystal_description Value .......     Please Do !  

Alert level C
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...     Please Check 
PLAT054_ALERT_1_C Medium  Crystal Dimension Missing (or Error) ...     Please Check 
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ...     Please Check 
PLAT242_ALERT_2_C Low    MainMol Ueq as Compared to Neighbors of        N18 Check   
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      4.251 Check 
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          5 Note  
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         30 Report
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          1 Check 
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info  

Alert level G
PLAT073_ALERT_1_G H-atoms ref, but _hydrogen_treatment Reported as     constr Check 
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check 
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        471 Note  
PLAT960_ALERT_3_G Number of Intensities with I  <   - 2*sig(I) ...          5 Check 
PLAT983_ALERT_1_G The Cl-f"=    0.1603 Deviates from  IT-Value =       0.1585 Check 

   3 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   9 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
   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

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 22/12/2019; check.def file version of 13/12/2019
Datablock 36 - ellipsoid plot

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