(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1444-o1446 [ doi:10.1107/S1600536803019111 ]

2,6-Diaminopyridinium bromide monohydrate

S. F. Haddad and R. H. Al-Far

Online 5 September 2003

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.006 Å
R factor = 0.038
wR factor = 0.100
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full too Low ..............      24.97 Deg.  

Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       H2A    ..  H5A      =       1.98 Ang.  

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N2     -   C2       =       5.41 su    
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?       
PLAT731_ALERT_1_C Bond    Calc     0.88(4), Rep   0.882(19) ......       2.11 su-Rat
              O    -H1      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.88(5), Rep   0.881(19) ......       2.63 su-Rat
              O    -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.88(4), Rep   0.882(19) ......       2.11 su-Rat
              O    -H1      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.88(5), Rep   0.881(19) ......       2.63 su-Rat
              O    -H2      1.555   1.555                                       

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

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