(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2308-o2309 [ doi:10.1107/S1600536805020064 ]

5-Bromo-1H-indole-3-carbaldehyde 2-nitrophenylhydrazone hemihydrate

H. M. Ali, S. N. Abdul Halim and S. W. Ng

Online 30 June 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.110
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.306     0.677
            Tmin(prime) and Tmax expected:      0.457     0.655
            RR(prime) =      0.649
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.63       
PLAT731_ALERT_1_B Bond    Calc     0.86(6), Rep   0.850(10) ......       6.00 su-Rat
              O1W  -H1W     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.86(6), Rep   0.850(10) ......       6.00 su-Rat
              O1W  -H1W     1.555   1.555                                       

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT128_ALERT_4_C Non-standard setting of Space group P2/c    ....    P2/a          
PLAT736_ALERT_1_C H...A   Calc     2.21(6), Rep     2.22(2) ......       3.00 su-Rat
              H1W  -O2      1.555   4.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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