(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m2908-m2909 [ doi:10.1107/S1600536806040682 ]

catena-Poly[[-chloro-dicopper(I)]-₃-5-(2-pyridyl)-1H-tetrazolato-copper(II)-₂-5-(2-pyridyl)-1H-tetrazolato]

C. Zhang, H.-Q. Ai and S. W. Ng

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
R factor = 0.052
wR factor = 0.152
Data-to-parameter ratio = 15.6

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:      0.192     0.492
            Tmin(prime) and Tmax expected:      0.391     0.437
            RR(prime) =      0.437
            Please check that your absorption correction is appropriate.

Author Response: The ratio is given by the absorption correction program; the large difference is a reflection of the quality of the less-than-optimum quality of the crystal. Indeed, the final difference Fourier map shows a large peak.

 A statement on this is added to the refinement.

PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large .............       0.41

Author Response: See above.


Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      2.460
            Test value =      2.175
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.89      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.97      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       2.46 e/A   
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    1666.00 Ang-3
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.888
            Tmax scaled      0.437 Tmin scaled      0.171

 A statement on this is added to the refinement.


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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

catena-Poly[[-chloro-dicopper(I)]-3-5-(2-pyridyl)-1H-tetrazolato-copper(II)-2-5-(2-pyridyl)-1H-tetrazolato]

C. Zhang, H.-Q. Ai and S. W. Ng

Key indicators

checkCIF/PLATON results

catena-Poly[[-chloro-dicopper(I)]-₃-5-(2-pyridyl)-1H-tetrazolato-copper(II)-₂-5-(2-pyridyl)-1H-tetrazolato]