[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2803-o2804
[ doi:10.1107/S160053681203646X ]

N-(2-Bromobenzyl)cinchoninium bromide

A. Skórska-Stania, M. Jezierska-Zieba, B. Kakol, M. Fedorynski and B. J. Oleksyn


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT142_ALERT_4_C su on b - Axis Small or Missing ................ 0.00010 Ang. PLAT143_ALERT_4_C su on c - Axis Small or Missing ................ 0.00020 Ang. PLAT230_ALERT_2_C Hirshfeld Test Diff for C3 -- C10 .. 6.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C10 -- C11 .. 6.0 su PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B .. O12 .. 2.65 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H18 .. BR1 .. 2.96 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
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 27.52 From the CIF: _reflns_number_total 5437 Count of symmetry unique reflns 3117 Completeness (_total/calc) 174.43% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2320 Fraction of Friedel pairs measured 0.744 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT791_ALERT_4_G Note: The Model has Chirality at N1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (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 C8 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 6 PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 12 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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