(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1020 [ doi:10.1107/S1600536811011342 ]

3-Chloro-6-[2-(cyclopentylidene)hydrazin-1-yl]pyridazine

A. Q. Ather, M. N. Tahir, M. A. Khan and M. M. Athar

Online 31 March 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.007 Å
R factor = 0.050
wR factor = 0.120
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_2_C           Chirality of atom sites is inverted?
           From the CIF: _refine_ls_abs_structure_Flack    0.730
           From the CIF: _refine_ls_abs_structure_Flack_su    0.090
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C8     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  N5      ..       2.73 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         68 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           26.00
           From the CIF: _reflns_number_total               3355
           Count of symmetry unique reflns         2048
           Completeness (_total/calc)            163.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1307
           Fraction of Friedel pairs measured     0.638
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.73      

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

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