Acta Cryst. (2009). E65, m776  [ doi:10.1107/S1600536809021758 ]

trans-Bis(acetonitrile-N)bis{1,2-bis[bis(3-hydroxypropyl)phosphino]ethane-²P,P'}iron(II) dichloride

J. W. Gohdes, L. N. Zakharov and D. R. Tyler

Online 17 June 2009

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.003 Å
• Disorder in main residue
• R factor = 0.035
• wR factor = 0.092
• Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:   C16    --  H4OA    ..       1.40 Ang. 

PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O4A    --  H4O     ..       1.67 Ang. 

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.82 Ratio
PLAT415_ALERT_2_B Short Inter D-H..H-X       H6A    ..  H4OA    ..       2.04 Ang. 

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.93 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.70 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O4     --  C16     ..       5.80 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    --  N1      ..       8.99 su   
PLAT410_ALERT_2_C Short Intra H...H Contact  H9A    ..  H14D    ..       1.94 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4OA   ..  CL1     ..       2.84 Ang. 

Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      14.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.          3      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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