(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3432
[ doi:10.1107/S1600536812044820 ]

1-Chloro-1H-1,2,3-benzotriazole

M.-Y. Yuan, X. Zhao and L.-L. Zheng

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.030
wR factor = 0.060
Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found




Alert level B
            Crystal system given = orthorhombic
PLAT431_ALERT_2_B Short Inter HL..A  Contact  Cl     ..  N3      .       2.82 Ang. 
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................         50 Perc.

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0042 Ang  

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.19
           From the CIF: _reflns_number_total                918
           Count of symmetry unique reflns          643
           Completeness (_total/calc)            142.77%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       275
           Fraction of Friedel pairs measured     0.428
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT093_ALERT_1_G No su's on H-positions, refinement reported as .      mixed     
PLAT158_ALERT_4_G The Input Unitcell is NOT Standard/Reduced .....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.08      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          84 Perc.
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

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

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