No syntax errors found.                               CIF dictionary
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Datablock: ir223
Bond precision: C-C = 0.0028 A Wavelength=0.71073
Cell: a=9.6183(2) b=10.3153(3) c=13.7364(4)
alpha=69.0304(12) beta=77.0394(13) gamma=89.5518(10)
Temperature: 173 K
Calculated Reported
Volume 1236.25(6) 1236.25(6)
Space group P -1 P -1
Hall group -P 1 ?
Moiety formula C12 H12 B O14, C10 H16 N C12 H12 B O14, C10 H16 N
Sum formula C22 H28 B N O14 C22 H28 B N O14
Mr 541.26 541.26
Dx,g cm-3 1.454 1.454
Z 2 2
Mu (mm-1) 0.122 0.122
F000 568.0 568.0
F000' 568.39
h,k,lmax 12,13,18 12,13,18
Nref 6257 6277
Tmin,Tmax 0.961,0.974
Tmin' 0.954
Correction method= Not given
Data completeness= 1.003 Theta(max)= 28.500
R(reflections)= 0.0519( 4617) wR2(reflections)= 0.1322( 6277)
S = 1.009 Npar= 372

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 PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ... 4.3 Ratio PLAT411_ALERT_2_C Short Inter H...H Contact H4' .. H8BA .. 2.07 Ang.
Alert level G PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT300_ALERT_4_G Atom Site Occupancy of *C8A is Constrained at 0.5 Check
And 9 other PLAT300 Alerts

PLAT300_ALERT_4_G Atom Site Occupancy of *C8B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H8AA is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H8AB is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H8AC is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H8BA is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H8BB is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H8BC is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H7A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of *H7B is Constrained at 0.5 Check

PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 3 Note PLAT432_ALERT_2_G Short Inter X...Y Contact O14 .. C2 .. 2.95 Ang. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 Note PLAT793_ALERT_4_G The Model has Chirality at N1' (Centro SPGR) S Verify
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 15 ALERT level G = General information/check it is not something unexpected 0 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 12 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 07/03/2016; check.def file version of 02/03/2016
Datablock ir223 - ellipsoid plot


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