(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m3448-m3450 [ doi:10.1107/S1600536806048148 ]

9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)

Y. Soneta, S. Sakamoto and K. Miyamura

Online 24 November 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.013 Å
Disorder in main residue
R factor = 0.088
wR factor = 0.287
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT213_ALERT_2_B Atom C34A    has ADP max/min Ratio .............       4.30 prola
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.67 Ratio

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.287
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT084_ALERT_2_C High R2 Value ..................................       0.29      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.06      
PLAT213_ALERT_2_C Atom N2      has ADP max/min Ratio .............       3.50 prola
PLAT213_ALERT_2_C Atom C31     has ADP max/min Ratio .............       3.10 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.29 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C33A     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13      
PLAT410_ALERT_2_C Short Intra H...H Contact  H31A   ..  H33D    ..       1.92 Ang. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.00 Deg. 
              C33B -N2   -C33A    1.555   1.555   1.555                        

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check