[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3352
[ doi:10.1107/S1600536812045813 ]

(S,S,S,S)-Nebivolol hydrochloride hemihydrate

Y. Rousselin, A. Bruel and A. Clavel


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0057 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.303 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 PLAT975_ALERT_2_C Positive Residual Density at 0.45A from O5 . 0.44 eA-3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 4782 Count of symmetry unique reflns 2784 Completeness (_total/calc) 171.77% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1998 Fraction of Friedel pairs measured 0.718 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 33 Perc. PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 8
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 3 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 5 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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