(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1167-o1169 [ doi:10.1107/S1600536806006027 ]

6-Chloro-3-chloromethylene-7-methyl-1,2,4-triazolo[4,3-b]pyridazine

Anna Katrusiak and Andrzej Katrusiak

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.064
wR factor = 0.114
Data-to-parameter ratio = 19.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90

Author Response: The measured data extend to theta_max=29.88 deg. (completness over 90%) for this organic compound, wheres to theta=26 deg. the completness is over 99%. This is a layered structure strongly scattering in certain directions, and it is worthy to keep all the measured data.


Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           29.88
           From the CIF: _diffrn_reflns_theta_full          29.90
           From the CIF: _reflns_number_total               2392
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2649
           Completeness (_total/calc)             90.30%
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     

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

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