Acta Cryst. (2005). E61, m727-m729  [ doi:10.1107/S1600536805006665 ]

Hemi[4-(carboxymethoxy)phenylsulfanylacetato-²O,O']hemi[4-(carboxymethylsulfanyl)phenyloxyacetato]bis(1,10-phenanthroline-²N,N')cadmium(II) 4-(carboxymethoxy)phenylsulfanylacetate dihydrate

L.-H. Huo, S. Gao, H. Zhao and S. W. Ng

Online 25 March 2005

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.010 Å
• R factor = 0.062
• wR factor = 0.203
• Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        S3'     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C35     
PLAT415_ALERT_2_B Short Inter D-H..H-X       H4O    ..  H11     ..       2.00 Ang.  
PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2W1   ...          ?       
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O7      ..       2.76 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         12       
PLAT215_ALERT_3_C Disordered C3      has ADP max/min Ratio .......       3.10       
PLAT215_ALERT_3_C Disordered C3'     has ADP max/min Ratio .......       3.10       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O4'     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C2'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc. 
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT432_ALERT_2_C Short Inter X...Y Contact  O5'    ..  C24     ..       3.00 Ang.  
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      39.00 A   3  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          9       

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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