(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m685-m687 [ doi:10.1107/S1600536805007518 ]

catena-Poly[[[diaqua(imidazole)cadmium(II)]--3-carboxylatophenoxyacetato] trihydrate]

S. Gao, L.-H. Huo, Z.-P. Deng and S. W. Ng

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R factor = 0.024
wR factor = 0.063
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.75       
PLAT417_ALERT_2_B Short Inter D-H..H-D       H4W1   ..  H5W1    ..       2.01 Ang.  
PLAT737_ALERT_1_B D...A   Calc   2.810(10), Rep    2.809(2) ......       5.00 su-Rat
              O3W  -O4      1.555   3.666                                       
PLAT737_ALERT_1_B D...A   Calc   2.840(10), Rep    2.839(2) ......       5.00 su-Rat
              O3W  -O5      1.555   4.576                                       
PLAT737_ALERT_1_B D...A   Calc   2.822(17), Rep    2.823(3) ......       5.67 su-Rat
              N2   -O3W     1.555   3.566                                       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.478     0.801
            Tmin' and Tmax expected:      0.623     0.793
            RR' =      0.760
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.16       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H3W1   ..  H4W2    ..       2.14 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         13       
PLAT737_ALERT_1_C D...A   Calc    2.777(9), Rep    2.775(3) ......       3.00 su-Rat
              O4W  -O3W     1.555   2.556                                       

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion