No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: ljl043
Bond precision: C-C = 0.0053 A Wavelength=0.71073
Cell: a=12.4309(10) b=9.5074(8) c=15.9984(13)
alpha=90 beta=94.584(5) gamma=90
Temperature: 103 K
Calculated Reported
Volume 1884.7(3) 1884.7(3)
Space group P 21/c P 1 21/c 1
Hall group -P 2ybc -P 2ybc
Moiety formula C12 H30 N2, C2 H3 N, 2(Br) C12 H30 N2 2+, C H3 N, 2(Br 1-)
Sum formula C14 H33 Br2 N3 C14 H33 Br2 N3
Mr 403.23 403.25
Dx,g cm-3 1.421 1.421
Z 4 4
Mu (mm-1) 4.296 4.296
F000 832.0 832.0
F000' 830.00
h,k,lmax 19,15,25 19,14,25
Nref 8123 6920
Tmin,Tmax 0.371,0.461 0.126,0.219
Tmin' 0.067
Correction method= # Reported T Limits: Tmin=0.126 Tmax=0.219 AbsCorr = MULTI-SCAN
Data completeness= 0.852 Theta(max)= 34.720
R(reflections)= 0.0503( 5410) wR2(reflections)= 0.1519( 6920)
S = 1.112 Npar= 180 
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
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1B      ..BR2      .       3.13 Ang.  

And 9 other PLAT480 Alerts

PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B      ..BR2      .       3.09 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H11C     ..BR2      .       2.94 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B      ..BR1      .       3.06 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7C      ..BR2      .       2.99 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10A     ..BR1      .       3.07 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10B     ..BR1      .       3.08 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9A      ..BR1      .       3.10 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9B      ..BR2      .       3.02 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B     ..BR1      .       3.03 Ang.  

PLAT707_ALERT_1_C D...A   Calc    4.041(5), Rep    4.050(3), Dev..       1.80 Sigma 
              C1       -BR2             1_555   3_665 ........     #    1 Check 
PLAT707_ALERT_1_C D...A   Calc    3.978(5), Rep    3.972(4), Dev..       1.20 Sigma 
              C7       -BR1             1_555   1_555 ........     #    5 Check 

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:   C14 H33 Br2 N3
            Atom count from _chemical_formula_moiety:C13 H33 Br2 N3
PLAT012_ALERT_1_G No       _shelx_res_checksum Found in CIF ......     Please Check 
PLAT042_ALERT_1_G Calc. and Reported Moiety Formula Strings Differ     Please Check 
PLAT063_ALERT_4_G Crystal Size Possibly too Large for Beam Size ..       0.62 mm    
PLAT726_ALERT_2_G H...A   Calc     3.11000, Rep     3.13000 Dev...       0.02 Ang.  
              H1B      -BR2             1_555   3_665 ........     #    1 Check 
PLAT726_ALERT_2_G H...A   Calc     3.10000, Rep     3.08000 Dev...       0.02 Ang.  
              H10B     -BR1             1_555   1_655 ........     #    8 Check 
PLAT726_ALERT_2_G H...A   Calc     3.05000, Rep     3.03000 Dev...       0.02 Ang.  
              H12B     -BR1             1_555   1_655 ........     #   12 Check 
PLAT728_ALERT_1_G D-H..A  Calc      157.00, Rep      155.70 Dev...       1.30 Degree
              C1      -H1B     -BR2        1_555  1_555  3_665     #    1 Check 
PLAT728_ALERT_1_G D-H..A  Calc      153.00, Rep      154.20 Dev...       1.20 Degree
              C10     -H10A    -BR1        1_555  1_555  2_645     #    7 Check 
PLAT728_ALERT_1_G D-H..A  Calc      154.00, Rep      156.30 Dev...       2.30 Degree
              C10     -H10B    -BR1        1_555  1_555  1_655     #    8 Check 
PLAT728_ALERT_1_G D-H..A  Calc      157.00, Rep      155.30 Dev...       1.70 Degree
              C9      -H9B     -BR2        1_555  1_555  2_645     #   10 Check 
PLAT728_ALERT_1_G D-H..A  Calc      156.00, Rep      158.50 Dev...       2.50 Degree
              C12     -H12B    -BR1        1_555  1_555  1_655     #   12 Check 
PLAT728_ALERT_1_G D-H..A  Calc      165.00, Rep      167.80 Dev...       2.80 Degree
              C12     -H12C    -BR1        1_555  1_555  3_655     #   13 Check 
PLAT728_ALERT_1_G D-H..A  Calc      174.00, Rep      172.40 Dev...       1.60 Degree
              C14     -H14A    -BR2        1_555  1_555  4_576     #   14 Check 
PLAT728_ALERT_1_G D-H..A  Calc      159.00, Rep      160.30 Dev...       1.30 Degree
              C14     -H14B    -BR1        1_555  1_555  2_555     #   15 Check 
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info  
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  12 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

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
  13 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 13/07/2021; check.def file version of 13/07/2021
Datablock ljl043 - ellipsoid plot

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