No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2_new
Bond precision: C-C = 0.0030 A Wavelength=1.54184
Cell: a=22.2087(3) b=7.5519(1) c=19.9225(2)
alpha=90 beta=92.368(1) gamma=90
Temperature: 100 K
Calculated Reported
Volume 3338.51(7) 3338.51(7)
Space group I 2/a I 2/a
Hall group -I 2ya -I 2ya
Moiety formula 2(C13 H19 N4 S), C3 H7 N O, 2(Br) 2(C13 H19 N4 S 1+), C3 H7 N O, 2(Br 1-)
Sum formula C29 H45 Br2 N9 O S2 C29 H45 Br2 N9 O S2
Mr 759.66 759.66
Dx,g cm-3 1.511 1.511
Z 4 4
Mu (mm-1) 4.557 4.557
F000 1568.0 1568.0
F000' 1568.40
h,k,lmax 28,9,25 26,9,24
Nref 3619 3404
Tmin,Tmax 0.678,0.913 0.228,1.000
Tmin' 0.056
Correction method= # Reported T Limits: Tmin=0.228 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.941 Theta(max)= 79.150
R(reflections)= 0.0254( 3251) wR2(reflections)= 0.0642( 3404)
S = 1.072 Npar= 219

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 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
Alert level C PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
Alert level G PLAT013_ALERT_1_G N.O.K. _shelx_hkl_checksum Found in CIF ...... Please Check PLAT063_ALERT_4_G Crystal Size Possibly too Large for Beam Size .. 0.62 mm PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 9.47 Why ? PLAT128_ALERT_4_G Alternate Setting for Input Space Group I2/a I2/c Note PLAT300_ALERT_4_G Atom Site Occupancy of O31 Constrained at 0.5 Check
And 10 other PLAT300 Alerts

PLAT300_ALERT_4_G Atom Site Occupancy of C31 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C32 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C33 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H31 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32C Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H33A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H33B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H33C Constrained at 0.5 Check

PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 80% Note PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 11 Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 190 Note PLAT950_ALERT_5_G Calculated (ThMax) and CIF-Reported Hmax Differ 2 Units PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax Differ 2 Units PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 4 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 21 ALERT level G = General information/check it is not something unexpected 2 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 2 ALERT type 3 Indicator that the structure quality may be low 16 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 2_new - ellipsoid plot


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