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Acta Cryst. (2005). E61, o2646-o2648  [ doi:10.1107/S1600536805022695 ]

Brucinium toluene-4-sulfonate trihydrate at 130 K

G. Smith, U. D. Wermuth, P. C. Healy, D. J. Young and J. M. White

Online 23 July 2005


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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for S1C - O11C .. 12.34 su
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT213_ALERT_2_C Atom O11C has ADP max/min Ratio ............. 4.00 prolat PLAT230_ALERT_2_C Hirshfeld Test Diff for S1C - O12C .. 5.68 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1C - C2C .. 5.19 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1C - C6C .. 6.79 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C4D - C41D .. 5.19 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.45 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.27 PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.06
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 27.58 From the CIF: _reflns_number_total 12628 Count of symmetry unique reflns 6886 Completeness (_total/calc) 183.39% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5742 Fraction of Friedel pairs measured 0.834 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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