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Acta Cryst. (2005). E61, o2668-o2670  [ doi:10.1107/S1600536805022762 ]

(1S,2S,4S,5S)-2,5-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane dichloride methanol solvate

L.-H. Qiu, W. Yang, Y. Zhang and D.-C. Zhang

Online 23 July 2005

Key indicators

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Alert level B PLAT726_ALERT_1_B H...A Calc 2.36000, Rep 2.38200 Dev... 0.02 Ang. H1 -CL2 1.555 2.646
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 2 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT480_ALERT_4_C Long H...A H-Bond Reported H14B .. O1 .. 2.68 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H6B .. CL1 .. 2.94 Ang. PLAT725_ALERT_1_C D-H Calc 0.84000, Rep 0.82000 Dev... 0.02 Ang. O1 -H1 1.555 1.555
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.48 From the CIF: _reflns_number_total 2874 Count of symmetry unique reflns 2020 Completeness (_total/calc) 142.28% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 854 Fraction of Friedel pairs measured 0.423 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

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