Acta Cryst. (2006). E62, m3251-m3253  [ doi:10.1107/S1600536806046253 ]

Aquabis(benzimidazole-N)bis(4-formylbenzoato)-O;²O,O'-cadmium(II) tetrahydrate

Z.-P. Deng, S. Gao and S. W. Ng

Online 8 November 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.008 Å
• R factor = 0.048
• wR factor = 0.171
• Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.459     0.871
            Tmin(prime) and Tmax expected:      0.748     0.868
            RR(prime) =      0.611
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.61      
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2W2   ..  H3W1    ..       2.09 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3W1   ..  H4W2    ..       1.93 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O3W    -   H3W2   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor       O4W    -   H4W2   ...          ?      

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O1      ..       8.06 su   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              H2 O                                                             

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   0 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster