(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m3321-m3322 [ doi:10.1107/S1600536806047180 ]

Bis(dimethylammonium) bis(pyridine-2,5-dicarboxylato)copper(II)

J.-L. Lu, D.-S. Zhang, L. Li and B.-P. Liu

Online 15 November 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.037
wR factor = 0.092
Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.655     1.000
            Tmin(prime) and Tmax expected:      0.750     0.889
            RR(prime) =      0.777
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.89      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.15      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C5     -   C7     ...       1.53 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O1  -CU1 -O1  -C1      9.00  0.00   2.775   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            N1  -CU1 -N1  -C6      4.00  0.00   2.775   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          9     
            N1  -CU1 -N1  -C2     14.00  0.00   2.775   1.555   1.555   1.555  

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      0.889
            Tmax scaled      0.889 Tmin scaled      0.582
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          1 Times

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check