(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m873-m874 [ doi:10.1107/S1600536811021234 ]

Diazido{(S)-1-phenyl-N,N-bis[(2-pyridyl)methyl]ethanamine}copper(II)

S. R. Rowthu, J. W. Shin, S.-H. Kim, J. J. Kim and K. S. Min

Online 11 June 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.010 Å
R factor = 0.058
wR factor = 0.115
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       4.24 Ratio
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.19 Ang. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N8     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          7      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         78 Perc.
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Cu1       1.31 eA-3 

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           28.34
           From the CIF: _reflns_number_total               4630
           Count of symmetry unique reflns         2689
           Completeness (_total/calc)            172.18%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1941
           Fraction of Friedel pairs measured     0.722
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G Note: The Model has Chirality at N2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13    (Verify)          S      
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1     (II)          2.27      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

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