Acta Cryst. (2009). E65, m239-m240  [ doi:10.1107/S1600536809003055 ]

Diaquabis(1,10-phenanthroline-²N,N')zinc(II) 2-hydroxy-5-sulfonatobenzoate tetrahydrate

K.-L. Zhang, B. Yang and S. W. Ng

Online 31 January 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.037
• wR factor = 0.095
• Data-to-parameter ratio = 14.3

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:      0.360     0.820
            Tmin(prime) and Tmax expected:      0.710     0.824
            RR(prime) =      0.509
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_4_B Tmax/Tmin Range Test RR' too Large .............       0.51      

Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        100 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.853(11) ......       2.73 su-Ra
              O3   -H3      1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.849(10) ......       3.00 su-Ra
              O3W  -H31     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.859(11) ......       3.64 su-Ra
              O4W  -H41     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.858(11) ......       2.73 su-Ra
              O4W  -H42     1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      107(4), Rep   107.2(18) ......       2.22 su-Ra
              H41  -O4W  -H42     1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O3W  -H31     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Ra
              O4W  -H41     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Ra
              O4W  -H41     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Ra
              O4W  -H42     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Ra
              O4W  -H42     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.91(3), Rep   1.910(10) ......       3.00 su-Ra
              H31  -O5W     1.555   1.555                                      

Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1     -C9            1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C13    -C21           1.42 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        106      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      20.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      30.80 Deg. 
              O5   -S1   -O5'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      42.20 Deg. 
              O6'  -S1   -O6      1.555   1.555   1.555                        

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

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

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