Acta Cryst. (2009). E65, m71  [ doi:10.1107/S1600536808041421 ]

[8-(Diphenylphosphanyl)naphthyl-²C¹,P](phenylethynyl)tris(trimethylphosphane-P)iron(II)

R. Beck, H. Sun, D. Guan and X. Li

Online 13 December 2008

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• R factor = 0.043
• wR factor = 0.098
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    --  C11     ..       6.33 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P4     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C12    -   C13    ...       1.41 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference P2     --  C26     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference P4     --  C24     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C16     ..       0.13  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C30    --  C31     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C31    --  C32     ..       0.14  Ang.

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           25.00
           From the CIF: _reflns_number_total               5830
           Count of symmetry unique reflns         3189
           Completeness (_total/calc)            182.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2641
           Fraction of Friedel pairs measured     0.828
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero .......       0.05      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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