Acta Cryst. (2008). E64, m1048-m1049  [ doi:10.1107/S160053680802196X ]

Redetermination of poly[-chlorido-heptachlorido-₃-L-proline-₂-L-proline-tetramercury(II)]

D. Kalaiselvi, R. M. Kumar and R. Jayavel

Online 19 July 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.027 Å
• R factor = 0.037
• wR factor = 0.111
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...         28      

Alert level C
PLAT213_ALERT_2_C Atom C4      has ADP max/min Ratio .............       3.20 oblat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.68 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.43      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Hg4     

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.432
            Tmax scaled      0.081 Tmin scaled      0.035
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               3956
           Count of symmetry unique reflns         2222
           Completeness (_total/calc)            178.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1734
           Fraction of Friedel pairs measured     0.780
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         21      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2     ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C7     ...          S      

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

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

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