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Acta Cryst. (2011). E67, o2761  [ doi:10.1107/S1600536811038220 ]

Acridine 0.75-hydrate

E. Schur, J. Bernstein, A. Lemmerer and R. Vainer

Online 30 September 2011


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Datablock: I



Alert level B Crystal system given = orthorhombic PLAT355_ALERT_3_B Long O-H Bond (0.82A) O2 - H2A ... 1.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H1 .. H2A .. 1.86 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O2 - H2A ... ?
Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 0.078 Value of mu given = 0.081 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0055 Ang PLAT751_ALERT_4_C Bond Calc 1.09000, Rep 1.093(4) ...... Senseless su O2 -H2A 1.555 1.555 # 52 PLAT751_ALERT_4_C Bond Calc 0.93000, Rep 0.933(3) ...... Senseless su O2 -H2B 1.555 1.555 # 53 PLAT752_ALERT_4_C Angle Calc 107.00, Rep 107.1(3) ...... Senseless su H2A -O2 -H2B 1.555 1.555 1.555 # 81 PLAT755_ALERT_4_C D-H Calc 0.93000, Rep 0.933(3) ...... Senseless su O2 -H2B 1.555 1.555 # 53 PLAT756_ALERT_4_C H...A Calc 1.94000, Rep 1.942(2) ...... Senseless su H2B -N2 1.555 1.555 # 53 PLAT758_ALERT_4_C D-H..A Calc 175.00, Rep 175.2(2) ...... Senseless su O2 -H2B -N2 1.555 1.555 1.555 # 81 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 24
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT153_ALERT_1_G The su's on the Cell Axes are Equal .......... 0.00500 Ang. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 6 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 6 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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