(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, m1424-m1425 [ doi:10.1107/S1600536811035951 ]

catena-Poly[[silver(I)--bis{2-[(E)-phenyldiazenyl]-1H-imidazol-1-yl}methane] trifluoromethanesulfonate]

T. Wang, J.-J. Xu and C.-M. Jin

Online 30 September 2011

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.012 Å
R factor = 0.065
wR factor = 0.167
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.540
           From the CIF: _refine_ls_abs_structure_Flack_su    0.050
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N5     --  C11     ..        5.6 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C2     --  C3      ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.16 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C20     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0124 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          8      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         37      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         65 Perc.

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           28.34
           From the CIF: _reflns_number_total               4823
           Count of symmetry unique reflns         3016
           Completeness (_total/calc)            159.91%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1807
           Fraction of Friedel pairs measured     0.599
           Are heavy atom types Z>Si present        yes
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....      0.540      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   8 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check