(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o1082 [ doi:10.1107/S1600536809014184 ]

5-(1,3-Dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-dithiolo[4,5-c][1,2,5]thiadiazole: an unsymmetrical tetrathiafulvalene with fused 1,2,5-thiadiazole and 1,3-dithiole rings

M. Tomura and Y. Yamashita

Online 22 April 2009

Key indicators

Single-crystal X-ray study
T = 291 K
Mean () = 0.000 Å
Disorder in main residue
R factor = 0.052
wR factor = 0.131
Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.91

Author Response: Extremely small crystal dimensions (0.10 x 0.05 x 0.01 mm3) caused these problems. We used a CCD X-ray diffractometer equipped with confocal mirror optics, however, these values could not be improved in spite of the long-time exposure.


Alert level B
SHFSU01_ALERT_2_B  The absolute value of parameter shift to su ratio > 0.10
            Absolute value of the parameter shift to su ratio given   0.135
            Additional refinement cycles may be required.
PLAT080_ALERT_2_B Maximum Shift/Error ............................       0.14      
PLAT148_ALERT_3_B su on the      a  - Axis is Too Large (x 1000) .         30 Ang. 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.46 Ratio

Alert level C
            Value of measurement temperature given =   291.000
            Value of melting point given =     0.000
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           31.00
           From the CIF: _diffrn_reflns_theta_full          31.00
           From the CIF: _reflns_number_total               1639
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1794
           Completeness (_total/calc)             91.36%
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.176
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc.
PLAT215_ALERT_3_C Disordered C1      has ADP max/min Ratio .......       3.50      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S4     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.17      

Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      50.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         37      

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

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