Acta Cryst. (2006). E62, m696-m698  [ doi:10.1107/S1600536806007197 ]

Redetermination of bis(2-amino-3-hydroxy-1-phenylpropanolato-²N,O¹)(ethylenediamine-²N,N')cobalt(III) iodide monohydrate

R. E. Benson, A. Clearfield, L. M. Daniels and J. G. Wardeska

Online 8 March 2006

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean (C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.027
• wR factor = 0.062
• Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          2       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT126_ALERT_1_C Error in or Uninterpretable Hall Symbol  .......    P 21 21 21    
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    P 21 21 21    
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1A1   ..  I1      ..       3.26 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B2   ..  O5      ..       2.61 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B2   ..  O4      ..       2.66 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported N1A    ..  I1      ..       4.08 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              H2 O                                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              I                                                                 

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           27.50
           From the CIF: _reflns_number_total               5482
           Count of symmetry unique reflns         3210
           Completeness (_total/calc)            170.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2272
           Fraction of Friedel pairs measured     0.708
           Are heavy atom types Z>Si present        yes

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

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

Copyright © International Union of Crystallography
IUCr Webmaster