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Acta Cryst. (2005). E61, m1379-m1382  [ doi:10.1107/S1600536805018581 ]

([mu]2-Bicarbonato-[kappa]2O,O')[[mu]2-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)-tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II) triperchlorate acetonitrile solvate

S. Derossi, A. D. Bond, C. J. McKenzie and J. Nelson

Online 24 June 2005

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
ABSTM02_ALERT_3_A  The ratio of expected to reported Tmax/Tmin(RR') is < 0.50
            Tmin and Tmax reported:      0.319     0.977
            Tmin' and Tmax expected:      0.751     0.977
            RR' =      0.425
            Please check that your absorption correction is appropriate.
Author Response: The reported transmission factors are based on the thoeretical maximum value and the apparent ratio of minimum to maximum transmission derived from SADABS. This encompasses all systematic errors, not just anisotropic absorption from the crystal. In this case the crystal was a very thin plate that could only be mounted flat on the end of a glass fibre. Under these conditions, the absorption from the glass fibre will be highly anisotropic and almost certainly accounts for this anomaly. A note to this effect is made in the experimental section. 
PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large .............       0.42
Author Response: As above. 

Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O2     -   C37     ..       7.63 su    


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     -   C37     ..       5.23 su    
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1S     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
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        Cl3     
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2C    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3C    ...          ?       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       


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

   1 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

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