(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, m178-m180 [ doi:10.1107/S1600536806052901 ]

Diaquabis(ethylenediamine)copper(II) bis(4-nitrobenzoate)

W. T. A. Harrison, A. M. Z. Slawin, R. P. Sharma, B. Sharma and S. Bhama

Online 13 December 2006

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.004 Å
R factor = 0.034
wR factor = 0.077
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94

Author Response: we consider that this coverage is sufficient for the purposes of this study (elucidation of H bonds). Very good precision on the derived geometrical parameters has been obtained.


Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.856     1.000
            Tmin(prime) and Tmax expected:      0.902     0.905
            RR(prime) =      0.858
            Please check that your absorption correction is appropriate.
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.33
           From the CIF: _diffrn_reflns_theta_full          25.33
           From the CIF: _reflns_number_total               2005
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2143
           Completeness (_total/calc)             93.56%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.90      
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)        2000 Deg. 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.60 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.02 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.90      

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      0.905
            Tmax scaled      0.905 Tmin scaled      0.774

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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