(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2121
[ doi:10.1107/S1600536812026724 ]

N'-[(E)-4-Bromobenzylidene]-1-benzofuran-2-carbohydrazide monohydrate

H.-K. Fun, C. K. Quah, Nitinchandra, B. Kalluraya and M. Babu

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.021
wR factor = 0.048
Data-to-parameter ratio = 31.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         81 PerFi

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.28      
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...        3.9 Ratio
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          6      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         88 Perc.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           35.94
           From the CIF: _reflns_number_total               6458
           Count of symmetry unique reflns         3438
           Completeness (_total/calc)            187.84%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3020
           Fraction of Friedel pairs measured     0.878
           Are heavy atom types Z>Si present        yes
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check