(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2009). E65, m172 [ doi:10.1107/S1600536809000683 ]

Tetraaquabis(N-phenylsulfonyl-L-leucinato)cadmium(II) dihydrate

P.-G. Guan

Online 10 January 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.018 Å
Disorder in main residue
R factor = 0.068
wR factor = 0.214
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor      >O6     -  >H6E    ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor      >O6     -  >H6F    ...          ?      

Alert level C
            Value of measurement temperature given =   298.000
            Value of melting point given =     0.000
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         19      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT158_ALERT_4_C The Input Unitcell is NOT Standard/Reduced .....          ?
PLAT224_ALERT_1_C Ueq(Rep) and Ueq(Calc) differ by  0.003 Ang   2 .        O6'      
PLAT234_ALERT_4_C Large Hirshfeld Difference Cd1    --  O1      ..       0.12  Ang.
PLAT850_ALERT_4_C Check Flack Parameter Exact Value 0.00 and su ..       0.08      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               3033
           Count of symmetry unique reflns         1786
           Completeness (_total/calc)            169.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1247
           Fraction of Friedel pairs measured     0.698
           Are heavy atom types Z>Si present        yes
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      50.00 Perc.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20     
            C1  -CD1 -O2  -C1      1.00  3.00   2.665   1.555   1.555   1.555  
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      15.90 Deg. 
              H6E  -O6   -H6'C    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      30.90 Deg. 
              H6E  -O6'  -H6'C    1.555   1.555   1.555                        
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      

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

   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check