(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1393 [ doi:10.1107/S1600536810017927 ]

Bis(4-carboxypiperidinium) 5-nitroisophthalate

N. Li

Online 19 May 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
R factor = 0.039
wR factor = 0.101
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.33      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         22      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C14     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C20     

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C20 H27 N3 O10
            Atom count from _chemical_formula_moiety:C20 H27 N3 O11

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

   2 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check