(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o906-o907 [ doi:10.1107/S1600536805006604 ]

Tris(triphenylsilyl)phosphate dichloromethane solvate

G. Ferguson, B. J. O'Leary and T. R. Spalding

Online 11 March 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.059
wR factor = 0.130
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  C73    ..  C1      ..       2.85 Ang.

Author Response: Atom C73 has 0.5 occupancy (it is part of a disordered phenyl ring) and atom C1 (of a partial occupancy dichloromethane molecule) has occupancy 0.263(2). This contact between two partial occupancy atoms (occupancy sum 0.763) is thus of no significance.


Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 Perc. 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         24       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      16.00 Perc. 
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      26.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       

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

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