(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m700-m702 [ doi:10.1107/S1600536803017252 ]

trans-(6-Amino-2-pyridinio)iodobis(triphenylphosphine)palladium(II) iodide ethyl acetate solvate

W. Clegg and L. Horsburgh

Online 8 August 2003

Key indicators

Single-crystal X-ray study
T = 160 K
Mean (C-C) = 0.007 Å
R factor = 0.025
wR factor = 0.066
Data-to-parameter ratio = 18.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  I1     -   Pd1    =      19.63 su      

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ..          ?  
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .....          ?  
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ..           O2     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ..          C25     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ..          C26     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.#          2         
              C4 H8 O2                                                          

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           28.80
           From the CIF: _reflns_number_total               5016
           Count of symmetry unique reflns         3075
           Completeness (_total/calc)            163.12%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1941
           Fraction of Friedel pairs measured     0.631
           Are heavy atom types Z>Si present          yes

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

   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion