(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m3149-m3151 [ doi:10.1107/S1600536806044096 ]

Di--chloro-bis{chloro[hydrotris(pyrazol-1-yl)borato)](tetrahydrofuran)ytterbium(III)} toluene solvate

G. W. Rabe, M. Zhang-Presse, F. A. Riederer and A. L. Rheingold

Online 31 October 2006

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.008 Å
H-atom completeness 82%
Disorder in solvent or counterion
R factor = 0.041
wR factor = 0.104
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C41    -C41     ..       1.75 Ang.

Author Response: part of disorder model for toluene


Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C42     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C41     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      30.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.13 Ratio

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C33 H44 B2 Cl4 N12 O2 Yb2
            Atom count from the _atom_site data:  C33 H36 B2 Cl4 N12 O2 Yb2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C33 H44 B2 Cl4 N12 O2 Yb2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         33.00     33.00    0.00
           H         44.00     36.00    8.00
           B          2.00      2.00    0.00
           Cl         4.00      4.00    0.00
           N         12.00     12.00    0.00
           O          2.00      2.00    0.00
           Yb         2.00      2.00    0.00

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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