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Acta Cryst. (2013). E69, o1221-o1222  [ doi:10.1107/S1600536813017923 ]


A. Rivera, L. Cárdenas, J. Ríos-Motta, M. Kuceraková and M. Dusek

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.597 574
Author Response: Misinterpretation of the "<" flag in the fcf file as missing reflections by some versions of Platon software.

Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.290 Test value = 1.275
Author Response: The largest difference maximum 1.2e-A-3 coincides with the hydrogen H1C13 and it could be explained by an atom with the scattering power of 2.2 hydrogens We tried to describe this maximum with an OH group disordered between C5 (occupancy 0.85) and C13 (occupancy 0.15). The difference maximum decreased to (\\sim)0.5 e-A-3, which unfortunately still dominates the difference electron density map and remains at the position of the partially occupied (0.85) H1C13. Because this disorder complicates the structure description and at the same tim does not fully explain the difference maximum, we used for the final CIF the structure model without disorder.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      2.660
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.91      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.29 eA-3 
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    -P 2ycb      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     --  C3      ..        5.5 su   
PLAT355_ALERT_3_C Long    O-H (X0.82,N0.98A) O1     -   H1     ...       1.01 Ang. 
PLAT355_ALERT_3_C Long    O-H (X0.82,N0.98A) O2     -   H2     ...       1.01 Ang. 

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 23 PLAT793_ALERT_4_G The Model has Chirality at C17 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C20 (Verify) .... R PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found ! Check PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 100 % PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked ! Info PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... ! Check
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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