Acta Cryst. (2006). E62, i122-i123  [ doi:10.1107/S1600536806013328 ]

Pentaaquahydroxoscandium(III) dibromide, [Sc(H₂O)₅(OH)]Br₂

U. Kolitsch

Online 21 April 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (c-O) = 0.002 Å
• R factor = 0.030
• wR factor = 0.073
• Data-to-parameter ratio = 32.1

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.301     0.457
            Tmin and Tmax expected:      0.221     0.395
            RR =      1.179
            Please check that your absorption correction is appropriate.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.16       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.86       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Sc     -   O6      ..       5.19 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         Sc     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.53       
PLAT731_ALERT_1_C Bond    Calc     0.87(4), Rep   0.866(18) ......       2.22 su-Rat
              O2   -H2      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.88(4), Rep   0.883(18) ......       2.22 su-Rat
              O4   -H7      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.859(19) ......       2.11 su-Rat
              O5   -H9      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.87(4), Rep   0.871(19) ......       2.11 su-Rat
              O6   -H11     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.87(4), Rep   0.866(18) ......       2.22 su-Rat
              O2   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.88(4), Rep   0.883(18) ......       2.22 su-Rat
              O4   -H7      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.859(19) ......       2.11 su-Rat
              O5   -H9      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.87(4), Rep   0.871(19) ......       2.11 su-Rat
              O6   -H11     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.40(4), Rep   2.401(19) ......       2.11 su-Rat
              H7   -BR2     1.555   2.656                                       

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.864
            Tmax scaled      0.395 Tmin scaled      0.260

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  19 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

  13 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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