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[Contents scheme]

Acta Cryst. (2013). E69, m261-m262
[ doi:10.1107/S1600536813009525 ]

(S)-[alpha]-Benzylprolinium cis-[(S)-[alpha]-benzylprolinato]dichloridopalladium(II)

D. B. Hobart and J. S. Merola


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B Crystal system given = triclinic PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 15
Author Response: Some low angle reflections were blocked by the beamstop; the sample is no longer available so the data cannot be re-collected.

Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.60 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 86 Perc. PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.78 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 12 PLAT033_ALERT_4_G Flack x Value Deviates .gt. 2*sigma from Zero .. -0.039 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00300 Deg. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pd1 -- Cl1 .. 5.5 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pd3 -- Cl5 .. 7.0 su PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl1 .. Cl6 . 3.37 Ang. PLAT791_ALERT_4_G Note: The Model has Chirality at N1 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at N3 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at N5 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C28 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C40 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C52 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C64 (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1024
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 18 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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