(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m177-m179 [ doi:10.1107/S1600536804000522 ]

A macrocyclic binuclear copper(II) complex of the ligand N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide

D. S. Cati and H. Stoeckli-Evans

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.005 Å
R factor = 0.029
wR factor = 0.060
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93

Author Response: ...With the Stoe Image Plate diffraction System Mark I it is only possible to access a maximum of ca. 93% of the Ewald sphere in the triclinic system, if maximum atomic resolution, 0.81 \%A, is to be obtained. Here Theta max. was 25.90\%. The result of this is that the reported bond distances and angles will not be as precise as they should be if 100% of the data had been measured. However, the overall structure, which is important here, is correct.


Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      19.74
            Cell volume su given      =      17.00
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.90
           From the CIF: _diffrn_reflns_theta_full           0.00
           From the CIF: _reflns_number_total               3966
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4267
           Completeness (_total/calc)             92.95%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.90       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio 

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion