Acta Cryst. (2008). E64, m780  [ doi:10.1107/S1600536808012828 ]

Bromido-1Br-tricarbonyl-2³C-(2⁵-cyclopentadienyl)molybdenum(I)tungsten(I)(W-Mo)

M. O. Onani, J.-A. Gertenbach and M. D. Bala

Online 7 May 2008

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.017 Å
• R factor = 0.031
• wR factor = 0.069
• Data-to-parameter ratio = 21.0

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT213_ALERT_2_B Atom C6      has ADP max/min Ratio .............       4.30 prola

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.251     0.347
            Tmin and Tmax expected:      0.206     0.348
            RR =      1.223
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.22      
PLAT213_ALERT_2_C Atom C5      has ADP max/min Ratio .............       3.30 oblat
PLAT213_ALERT_2_C Atom C7      has ADP max/min Ratio .............       3.70 prola
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  W1     -   Br1     ..       8.51 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Mo1     
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         17      
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.01      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.29
           From the CIF: _reflns_number_total               2673
           Count of symmetry unique reflns         1555
           Completeness (_total/calc)            171.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1118
           Fraction of Friedel pairs measured     0.719
           Are heavy atom types Z>Si present        yes

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

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

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