(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m1449 [ doi:10.1107/S1600536808033679 ]

Tetrapyrazineplatinum(II) bis(tetrafluoroborate) acetonitrile hemisolvate

P. J. Derry, X. Wang and B. W. Smucker

Online 22 October 2008

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.013 Å
Disorder in solvent or counterion
R factor = 0.033
wR factor = 0.114
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   296.000
            Value of melting point given =     0.000
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.52      
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         13      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        N1S      
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        C1S      
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        C2S      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1S     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         B1     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          3      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C2 H3 N                                                          

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      19.00 Perc.

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

   6 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
   2 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check