(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m520-m521 [ doi:10.1107/S1600536808005655 ]

2-Aminopyridinium (2-aminopyridine)trichloridonickelate(II)

H.-K. Fun, S. Franklin, S. R. Jebas and T. Balasubramanian

Online 5 March 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.035
wR factor = 0.080
Data-to-parameter ratio = 38.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ni1    -   Cl1     ..      12.73 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ni1    -   Cl2     ..      17.69 su   

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         10 Ang. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   Cl3     ..       9.94 su   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           40.64
           From the CIF: _reflns_number_total               6427
           Count of symmetry unique reflns         4507
           Completeness (_total/calc)            142.60%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1920
           Fraction of Friedel pairs measured     0.426
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates from zero .......       0.06      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check