(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m142-m143 [ doi:10.1107/S1600536810000073 ]

catena-Poly[[aquasodium(I)]--[2,2'-(disulfanediyl)bis(pyridine N-oxide)]--(pyridine-2-thiolato 1-oxide)]

B. Ravindran Durai Nayagam, S. R. Jebas, J. J. Devadasan, R. Murugesan and D. Schollmeyer

Online 13 January 2010

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.006 Å
R factor = 0.037
wR factor = 0.074
Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.470
           From the CIF: _refine_ls_abs_structure_Flack_su    0.060
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O31    --  N25     ..       6.12 su   
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H49A   ..  N11     ..       2.67 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          3      

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           28.00
           From the CIF: _reflns_number_total               8403
           Count of symmetry unique reflns         4337
           Completeness (_total/calc)            193.75%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4066
           Fraction of Friedel pairs measured     0.938
           Are heavy atom types Z>Si present        yes
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.47      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 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
   1 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