(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m725-m726 [ doi:10.1107/S1600536805008500 ]

catena-Poly[[diaquacadmium(II)]--4-(carboxylatomethylsulfanyl)phenoxyacetato]

S. Gao, H. Su, L. H. Huo and S. W. Ng

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.035
wR factor = 0.094
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       

Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.82(5), Rep   0.840(10) ......       5.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.82(5), Rep   0.840(10) ......       5.00 su-Rat
              O1W  -H2#     1.555   1.555                                       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               1332
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1428
           Completeness (_total/calc)             93.28%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99       
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O3     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C4     ...       1.38 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C5     ...       1.36 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT732_ALERT_1_C Angle   Calc      113(5), Rep      111(2) ......       2.50 su-Rat
              H1W1 -O1W  -H1W2    1.555   1.555   1.555                         

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  13 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
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion