Acta Cryst. (2010). E66, m889  [ doi:10.1107/S1600536810025705 ]

Diaqua(1,4,8,11-tetraazacyclotetradecane-⁴N¹,N⁴,N⁸,N¹¹)copper(II) bis(2,3,4,5,6-pentafluorobenzoate) dihydrate

N. S. Ahmad Tajidi, N. Abdullah, Z. Arifin, K. W. Tan and S. W. Ng

Online 7 July 2010

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.003 Å
• R factor = 0.037
• wR factor = 0.111
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C6     -   C7     ...       1.53 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?      
PLAT431_ALERT_2_C Short Inter HL..A Contact  F3     ..  O2      ..       2.84 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  O1W     ..       2.70 Ang. 
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.834(10) ......       3.00 su-Ra
              O1W  -H11     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.832(10) ......       3.00 su-Ra
              O1W  -H12     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Ra
              O2W  -H22     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.830(10) ......       3.00 su-Ra
              O1W  -H11     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Ra
              O1W  -H12     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Ra
              O2W  -H22     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.98(3), Rep   1.980(10) ......       3.00 su-Ra
              H11  -O2      1.555   2.566                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C7 F5 O2                                                         
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         18      

Alert level G
PLAT431_ALERT_2_G Short Inter HL..A Contact  F1     ..  F5      ..       2.82 Ang. 
PLAT431_ALERT_2_G Short Inter HL..A Contact  F2     ..  F4      ..       2.83 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT793_ALERT_4_G The Model has Chirality at N1      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N2      (Verify) ....          R      

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

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

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