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checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) I

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
No syntax errors found.                               CIF dictionary
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Structure factor report

Datablock: I
Bond precision: C-C = 0.0036 A Wavelength=0.71073
Cell: a=17.8518(11) b=10.2950(6) c=18.4542(10)
alpha=90 beta=108.865(3) gamma=90
Temperature: 100 K
Calculated Reported
Volume 3209.4(3) 3209.4(3)
Space group P 21/c P 21/c
Hall group -P 2ybc -P 2ybc
Moiety formula C30 H30 N6 Ni, 1.814(B F4), 0.188(Cl) C30 H30 N6 Ni, 1.823(B F4), 0.181(Cl)
Sum formula C30 H30 B1.81 Cl0.19 F7.26 N6 Ni C30 H30 B1.81 Cl0.19 F7.26 N6 Ni
Mr 697.43 697.47
Dx,g cm-3 1.443 1.443
Z 4 4
Mu (mm-1) 0.694 0.693
F000 1430.3 1430.0
F000' 1432.49
h,k,lmax 23,13,24 23,13,24
Nref 8018 7959
Tmin,Tmax 0.812,0.933 0.819,0.934
Tmin' 0.812
Correction method= # Reported T Limits: Tmin=0.819 Tmax=0.934 AbsCorr = MULTI-SCAN
Data completeness= 0.993 Theta(max)= 28.340
R(reflections)= 0.0464( 6403) wR2(reflections)= 0.1324( 7959)
S = 1.034 Npar= 506 
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
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..     Please Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         15 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 Note  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C30 H30 B1.81 Cl0.19 F7.26
            Atom count from _chemical_formula_moiety:C30 H30 B1.823 Cl0.181 F7.2
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         24 Note  
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          3 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          4 Report
PLAT244_ALERT_4_G Low    'Solvent' Ueq as Compared to Neighbors of         B1 Check 
PLAT301_ALERT_3_G Main Residue  Disorder ............ Percentage =          8 Note  
PLAT302_ALERT_4_G Anion/Solvent Disorder ............ Percentage =         46 Note  
PLAT304_ALERT_4_G Non-Integer Number of Atoms (   1.59) in Resd. #          3 Check 

And 3 other PLAT304 Alerts

PLAT304_ALERT_4_G Non-Integer Number of Atoms (   2.49) in Resd. #          4 Check 
PLAT304_ALERT_4_G Non-Integer Number of Atoms (   0.13) in Resd. #          5 Check 
PLAT304_ALERT_4_G Non-Integer Number of Atoms (   0.06) in Resd. #          6 Check 

PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl2    ..  C20     ..       2.98 Ang.  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         40 Note  
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         37 Note  
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note  
PLAT933_ALERT_2_G Number of OMIT records in Embedded RES .........         12 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
  20 ALERT level G = General information/check it is not something unexpected

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

You should 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 nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should 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.

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PLATON version of 11/08/2016; check.def file version of 04/08/2016
Datablock I - ellipsoid plot
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