(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o260-o261 [ doi:10.1107/S1600536803029611 ]

4-Ammonio-5-chloro-N-[2-(N,N-diethylammonio)ethyl]-2-methoxybenzamide sulfate

C. R. Girija and N. S. Begum

Online 23 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.057
wR factor = 0.178
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.29 Deg.  

Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5563
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.29 Deg.  

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.01       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.84 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.10 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N16     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         S1     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT420_ALERT_2_C D-H Without Acceptor       N9     -   H9C    ...          ?       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl10   ..  O12      =       3.26 Ang.  

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

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