(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o913 [ doi:10.1107/S1600536808011185 ]

2-[2-(1H-indol-3-yl)ethyliminiomethyl]-4-nitrophenolate

H. M. Ali, M. I. Mohamed Mustafa, M. R. Rizal and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 139 K
Mean (C-C) = 0.003 Å
R factor = 0.049
wR factor = 0.161
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.183
            Test value =      0.800
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.33      
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.18 e/A   

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT411_ALERT_2_C Short Inter H...H Contact  H16    ..  H16     ..       2.12 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
            missing. This is required for a full paper submission (but is
            optional for an electronic paper).

   0 ALERT level A = Data missing that is essential or data in wrong format
   1 ALERT level G = General alerts. Data that may be required is missing