(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1552-o1553 [ doi:10.1107/S1600536804019932 ]

N-Phenyl-N'-(2-thienylmethylene)hydrazine

S. Özçelik, M. Dinçer, M. Sekerci, A. Balaban and Ü. Özdemir

Online 21 August 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.088
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          1       
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  CG1     ..       3.01 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8     ..  CG      ..       2.83 Ang.  
PLAT751_ALERT_4_C Bond    Calc     1.37996, Rep    1.380(3) ......  Senseless su    
              C10  -C11     1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc      112.48, Rep  112.48(16) ......  Senseless su    
              C8   -C9   -C10     1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      112.05, Rep  112.05(15) ......  Senseless su    
              C11  -C10  -C9      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      127.20, Rep    127.2(3) ......  Senseless su    
              C10  -C11  -C7      1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      111.37, Rep    111.4(2) ......  Senseless su    
              C10  -C11  -S1      1.555   1.555   1.555                         

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           25.00
           From the CIF: _reflns_number_total               1738
           Count of symmetry unique reflns         1066
           Completeness (_total/calc)            163.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       672
           Fraction of Friedel pairs measured     0.630
           Are heavy atom types Z>Si present          yes

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

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