Acta Cryst. (2005). E61, m647-m648  [ doi:10.1107/S1600536805006008 ]

Tricarbonyl{⁶-(S,S)-1-[2-methoxy-3,6-bis(trimethylsilyl)phenyl]-N,N-dimethylethylamine}chromium(0)

W. Braun, B. Calmuschi, D. Totev and A. Salzer

Online 4 March 2005

Key indicators

• Single-crystal X-ray study
• T = 110 K
• Mean (C-C) = 0.003 Å
• R factor = 0.033
• wR factor = 0.084
• Data-to-parameter ratio = 22.8

checkCIF/PLATON results

No syntax errors found




Alert level C
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0411P)^2^] where
            Weighting scheme identified as calc
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.75 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.50 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     -   C3      ..       5.97 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cr1    -   C1      ..       7.22 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cr1    -   C2      ..       5.50 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cr1    -   C3      ..       8.52 su    

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           28.34
           From the CIF: _reflns_number_total               5984
           Count of symmetry unique reflns         3406
           Completeness (_total/calc)            175.69%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2578
           Fraction of Friedel pairs measured     0.757
           Are heavy atom types Z>Si present          yes

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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