Acta Cryst. (2003). E59, m911-m913  [ doi:10.1107/S1600536803020105 ]

-Hydroxo-bis[(4,4'-dimethyl-2,2'-bipyridine)tricarbonylrhenium(I)] perrhenate acetone hemisolvate

D. H. Gibson, M. S. Mashuta and X. Yin

Online 18 September 2003

Key indicators

• Single-crystal X-ray study
• T = 110 K
• Mean (C-C) = 0.007 Å
• H-atom completeness 90%
• Disorder in solvent or counterion
• R factor = 0.027
• wR factor = 0.076
• Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93       

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.30
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               7989
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8581
           Completeness (_total/calc)             93.10%

PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Re3     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C60     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      22.00 Perc. 

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:C31.5 H28 N4 O11.5 Re3
            Atom count from the _atom_site data:  C31.5 H25 N4 O11.5 Re3

CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.

            Three H atoms on each of the half-occupancy methyl carbons
            (C61 and C62) in the disordered acetone solvate are not
            included in the model thus accounting for the discrepancy
            between the atom counts in the _chemical_formula_sum and
            the formula from the _atom_site* data which results in a
            difference of 12 H atoms between Z*formula and cif sites.

CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C31.50 H28 N4 O11.50 Re3
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C        126.00    126.00    0.00
           H        112.00    100.00   12.00
           N         16.00     16.00    0.00
           O         46.00     46.00    0.00
           Re        12.00     12.00    0.00

            Three H atoms on each of the half-occupancy methyl carbons
            (C61 and C62) in the disordered acetone solvate are not
            included in the model thus accounting for the discrepancy
            between the atom counts in the _chemical_formula_sum and
            the formula from the _atom_site* data which results in a
            difference of 12 H atoms between Z*formula and cif sites.


   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 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
   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
   3 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster