(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2007). E63, m1010-m1012 [ doi:10.1107/S160053680701001X ]

Hexaaquamanganese(II) dichloride 4,4'-bipyridine N,N'-dioxide disolvate dihydrate

H.-H. Song and B.-Q. Ma

Online 14 March 2007

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.001 Å
R factor = 0.041
wR factor = 0.120
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Mn1    -   O3      ..      17.30 su

Author Response: Outer atoms moving about the metal centre, room temperature measurement.

PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Mn1    -   O4      ..      10.49 su

Author Response: Outer atoms moving about the metal centre, room temperature measurement.


Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.83      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   N1      ..       5.96 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N2     -   C9      ..       6.10 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Mn1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.26      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C10 H8 N2 O2                                                     

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      0.830
            Tmax scaled      0.828 Tmin scaled      0.812

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 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
   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check