(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m736-m737 [ doi:10.1107/S1600536805008718 ]

[1,2-Bis(diphenylphosphino)ethane]dichloro(methoxo)oxorhenium(V) dichloromethane solvate

A. L. Beauchamp and O. Sigouin

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 223 K
Mean (C-C) = 0.013 Å
R factor = 0.047
wR factor = 0.122
Data-to-parameter ratio = 19.6

checkCIF/PLATON results

No syntax errors found



Alert level A
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           787.45
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   27.00  324.30
           H         1.01   27.00   27.22
           O        16.00    2.00   32.00
           P        30.97    2.00   61.95
           Cl       35.45    2.00   70.91
           Re      186.21    1.00  186.21
           Calculated formula weight              702.57
PLAT043_ALERT_1_A Check Reported Molecular Weight ................     787.45       
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............          ?
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      12.33 Perc. 
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     282.00 A   3  

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =    12.122
            Value of mu given      =    11.960
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Re     -   O1      ..       7.59 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C43     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       

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:C28 H29 Cl4 O2 P2 Re1
            Atom count from the _atom_site data:  C27 H27 Cl2 O2 P2 Re1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C28 H29 Cl4 O2 P2 Re
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        112.00    108.00    4.00
           H        116.00    108.00    8.00
           Cl        16.00      8.00    8.00
           O          8.00      8.00    0.00
           P          8.00      8.00    0.00
           Re         4.00      4.00    0.00

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion