Acta Cryst. (2010). E66, m601-m602  [ doi:10.1107/S1600536810015564 ]

Di--thiocyanato-⁴N:N-bis({5-methoxy-2-[3-(methylamino)propyliminomethyl]phenolato-³O¹,N,N'}copper(II))

N. Wang, R. Xue, B. Li, Y.-P. Yang and M. Cao

Online 30 April 2010

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.040
• wR factor = 0.108
• Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94      
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cu1    --  N3_a    ..      14.28 su   

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           28.46
           From the CIF: _diffrn_reflns_theta_full          28.46
           From the CIF: _reflns_number_total               3544
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3759
           Completeness (_total/calc)             94.28%
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    --  N3      ..       5.06 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        215      

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      13.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         50      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

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

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