(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m717-m719 [ doi:10.1107/S1600536805008159 ]

Bis(tetraethylammonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II)

X.-Q. Wang, W.-T. Yu, D. Xu, Y.-L. Wang, T.-B. Li, G.-H. Zhang, X.-B. Sun and Q. Ren

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.019 Å
R factor = 0.051
wR factor = 0.118
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         19       

Alert level C
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.88       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C17     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C19     

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.99
           From the CIF: _reflns_number_total               3797
           Count of symmetry unique reflns         3565
           Completeness (_total/calc)            106.51%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       232
           Fraction of Friedel pairs measured     0.065
           Are heavy atom types Z>Si present          yes

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

   1 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
   4 ALERT type 4 Improvement, methodology, query or suggestion