(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2556-o2558 [ doi:10.1107/S160053680502221X ]

Nicotinium picrate

K. Anitha, S. Athimoolam and R. K. Rajaram

Online 16 July 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.136
Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O7     ..  C16     ..       2.96 Ang.  

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:   C12 H8 N4 O9
            Atom count from _chemical_formula_moiety:C12 H9 N4 O9

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

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