(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m502-m504 [ doi:10.1107/S1600536805041164 ]

trans-Dichlorobis[(S)-(-)-1-(1-naphthyl)ethylamine]palladium(II)

J. Vázquez, S. Bernès, G. Hernández, H. Aguilar and R. Gutiérrez

Online 15 February 2006

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.028
wR factor = 0.075
Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd1    -   Cl1     ..       6.03 su    
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1A    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N14    -   H14B   ...          ?       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A    ..  CL1     ..       2.89 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14B   ..  CL2     ..       2.86 Ang.  

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           29.99
           From the CIF: _reflns_number_total               5769
           Count of symmetry unique reflns         3578
           Completeness (_total/calc)            161.24%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2191
           Fraction of Friedel pairs measured     0.612
           Are heavy atom types Z>Si present        yes

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

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