No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 3_new
Bond precision: C-C = 0.0043 A Wavelength=1.54184
Cell: a=51.1351(4) b=9.36026(8) c=7.19352(8)
alpha=90 beta=93.8822(9) gamma=90
Temperature: 100 K
Calculated Reported
Volume 3435.19(5) 3435.19(6)
Space group C 2/c C 2/c
Hall group -C 2yc -C 2yc
Moiety formula 2(C13 H19.50 N4 O), 2(Br) [+ solvent] C13 H19.50 N4 O 1.5+, 1.5(Br 1.5-), 0.25(C3 H7 N O), H2 O
Sum formula C26 H39 Br2 N8 O2 [+ solvent] C13.75 H23.50 Br1.50 N4.25 O2.25
Mr 655.45 404.22
Dx,g cm-3 1.267 1.563
Z 4 8
Mu (mm-1) 3.255 4.744
F000 1348.0 1348.0
F000' 1345.59
h,k,lmax 64,11,9 64,11,9
Nref 3697 4702
Tmin,Tmax 0.705,0.752 0.451,0.847
Tmin' 0.098
Correction method= # Reported T Limits: Tmin=0.451 Tmax=0.847 AbsCorr = ANALYTICAL
Data completeness= 1.272 Theta(max)= 78.820
R(reflections)= 0.0464( 4462) wR2(reflections)= 0.1462( 4702)
S = 1.052 Npar= 179

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 PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 4 Report PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 1 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: C13.75 H23.5 Br1.5 N4.25 O2.2 Atom count from _chemical_formula_moiety:C13.75 H23.25 Br1.5 N4.25 O2. FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C13.75 H23.5 Br1.5 N4.25 O2.25 Atom count from the _atom_site data: C13 H19.5 Br1 N4 O1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C13.75 H23.50 Br1.50 N4.25 O2.25 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 110.00 104.00 6.00 H 188.00 156.00 32.00 Br 12.00 8.00 4.00 N 34.00 32.00 2.00 O 18.00 8.00 10.00 PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT041_ALERT_1_G Calc. and Reported SumFormula Strings Differ Please Check PLAT042_ALERT_1_G Calc. and Reported Moiety Formula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 31.38 % PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.10 Report PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 6.10 Why ? PLAT142_ALERT_4_G s.u. on b - Axis Small or Missing .............. 0.00008 Ang. PLAT300_ALERT_4_G Atom Site Occupancy of H25 Constrained at 0.5 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 1 ) 37.50 Check PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O22 103.1 Degree PLAT605_ALERT_4_G Largest Solvent Accessible VOID in the Structure 321 A**3 PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE Suppressed ! Info PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary . Please Do ! 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 73 Note PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 1.3 Low
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 22 ALERT level G = General information/check it is not something unexpected 8 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 4 ALERT type 3 Indicator that the structure quality may be low 7 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 13/07/2021; check.def file version of 13/07/2021
Datablock 3_new - ellipsoid plot


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