(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m2791-m2793 [ doi:10.1107/S160053680603902X ]

(S)-[2-(1-Aminoethyl)phenyl]chloro(3-chloropyridine)palladium(II) acetone 0.25-solvate

B. Calmuschi-Cula, C. Timofte and U. Englert

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.005 Å
R factor = 0.029
wR factor = 0.063
Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.61 mm   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd3    -   Cl31    ..       5.24 su   

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           29.02
           From the CIF: _reflns_number_total              15724
           Count of symmetry unique reflns         8805
           Completeness (_total/calc)            178.58%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      6919
           Fraction of Friedel pairs measured     0.786
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C117   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C217   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C317   = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C417   = .          S      

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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