Acta Cryst. (2006). E62, m3554-m3556  [ doi:10.1107/S1600536806050033 ]

_L-(L-Cysteinato-²N,S)bis(ethylenediamine-²N,N')cobalt(III) bis(perchlorate) monohydrate

T. Aridomi and T. Konno

Online 30 November 2006

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.004 Å
• R factor = 0.036
• wR factor = 0.099
• Data-to-parameter ratio = 21.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   S1      ..       5.25 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H6     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H7     ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H8     ...          ?      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7     ..  O8      ..       2.67 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  O8      ..       2.61 Ang. 
PLAT731_ALERT_1_C Bond    Calc     0.81(4), Rep   0.809(19) ......       2.11 su-Ra
              O2   -H1      1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.81(4), Rep   0.809(18) ......       2.22 su-Ra
              O11  -H23     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.81(4), Rep   0.809(19) ......       2.11 su-Ra
              O2   -H1      1.555   1.555                                      

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           29.99
           From the CIF: _reflns_number_total               5431
           Count of symmetry unique reflns         3066
           Completeness (_total/calc)            177.14%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2365
           Fraction of Friedel pairs measured     0.771
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R      

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

   4 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
   0 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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