(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o144 [ doi:10.1107/S1600536811053372 ]

2-(6-Chloro-1H-indol-3-yl)acetonitrile

J.-F. Li and Y.-H. Luo

Online 17 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.110
wR factor = 0.312
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.110
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.312
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.134
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........      0.134      
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.979      
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT084_ALERT_2_C High wR2 Value .................................       0.31      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0066 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         43      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.15      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            N1  -C11 -C12 -C13   -68.00 28.00   1.555   1.555   1.555   1.555  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  12 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   2 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
   7 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 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