(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m423-m425 [ doi:10.1107/S1600536806002790 ]

Bis{2-[3-(cyclohexylamino)propyliminomethyl]-4-nitrophenolato}copper(II) diperchlorate

Y.-X. Sun, M. Qin, K.-Q. Gu, G. Yang and F. Xie

Online 3 February 2006

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.014 Å
Disorder in solvent or counterion
R factor = 0.092
wR factor = 0.115
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.105
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.75       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      29.00 Perc. 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5A    ..  O8      ..       2.66 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.10 Deg.  
              O14  -CL2  -O14'    1.555   1.555   1.555                         
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.03       

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           27.49
           From the CIF: _reflns_number_total               8145
           Count of symmetry unique reflns         4448
           Completeness (_total/calc)            183.12%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3697
           Fraction of Friedel pairs measured     0.831
           Are heavy atom types Z>Si present        yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion